Character table

 ( Group Theory ) 

In group theory, a branch of abstract algebra, a character table is a two-dimensional table whose rows correspond to irreducible representations, and whose columns correspond to of group elements. The entries consist of character theory, the traces of the matrices representing group elements of the column's class in the given row's group representation. In chemistry, crystallography, and spectroscopy, character tables of point groups are used to classify e.g. molecule vibrations according to their symmetry, and to predict whether a transition between two states is forbidden for symmetry reasons. Many university level textbooks on physical chemistry, quantum chemistry, spectroscopy and inorganic chemistry devote a chapter to the use of symmetry group character tables. Quantum Chemistry, 3rd ed. John P. Lowe, Kirk Peterson Physical Chemistry: A Molecular Approach by Donald A. McQuarrie, John D. Simon The chemical bond, 2nd ed. J.N. Murrell, S.F.A. Kettle, J.M. Tedder Physical Chemistry, 8th ed. P.W. Atkins and J. de Paula, W.H. Freeman, 2006 , chap.12P. R. Bunker and Per Jensen (1998), Molecular Symmetry and Spectroscopy, 2nd ed., NRC Research Press, Ottawa [1]G. L. Miessler and D. A. Tarr Inorganic Chemistry, 2nd ed. Pearson, Prentice Hall, 1998 , chap.4.

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Definition and example The irreducible complex number characters of a finite group form a character table which encodes much useful information about the group $G$ in a concise form. Each row is labelled by an irreducible character and the entries in the row are the values of that character on any representative of the respective conjugacy class of $G$ (because characters are ). The columns are labelled by (representatives of) the conjugacy classes of $G$. It is customary to label the first row by the character of the trivial representation, which is the trivial action of on a 1-dimensional vector space by $\backslash rho(g)=1$ for all $g\backslash in\; G$. Each entry in the first row is therefore 1. Similarly, it is customary to label the first column by the identity element. The entries of the first column are the values of the irreducible characters at the identity, the degrees of the irreducible characters. Characters of degree 1 are known as linear characters.

Here is the character table of $C\_3\; =\; \backslash langle\; u\backslash rangle$, the cyclic group with three elements and cyclic group u:

	($1$)	($u$)	($u^2$)
$\backslash mathbf\{1\}$	$1$	$1$	$1$
$\backslash chi\_1$	$1$	$\backslash omega$	$\backslash omega^2$
$\backslash chi\_2$	$1$	$\backslash omega^2$	$\backslash omega$

where ω is a primitive cube root of unity. The character table for general cyclic groups is (a scalar multiple of) the DFT matrix.

Another example is the character table of $S\_3$:

	(1)	(12)	(123)
χtriv	1	1	1
χsgn	1	−1	1
χstand	2	0	−1

where (12) represents the conjugacy class consisting of (12), (13), (23), while (123) represents the conjugacy class consisting of (123), (132). To learn more about character table of symmetric groups, see [2].

The first row of the character table always consists of 1s, and corresponds to the trivial representation (the 1-dimensional representation consisting of 1×1 matrices containing the entry 1). Further, the character table is always square because (1) irreducible characters are pairwise orthogonal, and (2) no other non-trivial class function is orthogonal to every character. (A class function is one that is constant on conjugacy classes.) This is tied to the important fact that the irreducible representations of a finite group G are in bijection with its conjugacy classes. This bijection also follows by showing that the class sums form a basis for the center of the group ring of G, which has dimension equal to the number of irreducible representations of G.

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Orthogonality relations The space of complex-valued class functions of a finite group G has a natural inner product:

$\backslash left\backslash langle\; \backslash alpha,\; \backslash beta\; \backslash right\backslash rangle\; :=\; \backslash frac\{1\}\{\backslash left|\; G\; \backslash right|\}\; \backslash sum\_\{g\; \backslash in\; G\}\; \backslash alpha(g)\; \backslash overline\{\backslash beta(g)\}$

where $\backslash overline\{\backslash beta(g)\}$ denotes the complex conjugate of the value of $\backslash beta$ on $g$. With respect to this inner product, the irreducible characters form an orthonormal basis for the space of class functions, and this yields the orthogonality relation for the rows of the character table:

For $g,\; h\; \backslash in\; G$ the orthogonality relation for columns is as follows:

where the sum is over all of the irreducible characters $\backslash chi\_i$ of G and the symbol $\backslash left|\; C\_G(g)\; \backslash right|$ denotes the order of the centralizer of $g$.

For an arbitrary character $\backslash chi\_i$, it is irreducible if and only if $\backslash left\backslash langle\; \backslash chi\_i,\; \backslash chi\_i\; \backslash right\backslash rangle\; =\; 1$.

The orthogonality relations can aid many computations including:

• Decomposing an unknown character as a linear combination of irreducible characters, i.e. # of copies of irreducible representation V _i in $V\; =\; \backslash left\backslash langle\; \backslash chi,\; \backslash chi\_i\; \backslash right\backslash rangle$.
• Constructing the complete character table when only some of the irreducible characters are known.
• Finding the orders of the centralizers of representatives of the conjugacy classes of a group.
• Finding the order of the group, $\backslash left|\; G\; \backslash right|\; =\; \backslash left|\; Cl(g)\; \backslash right|\; *\; \backslash sum\_\{\backslash chi\_i\}\; \backslash chi\_i(g)\; \backslash overline\{\backslash chi\_i(g)\}$, for any g in G.

If the irreducible representation V is non-trivial, then $\backslash sum\_g\; \backslash chi(g)\; =\; 0.$

More specifically, consider the regular representation which is the permutation obtained from a finite group G acting on (the free module spanned by) itself. The characters of this representation are $\backslash chi(e)\; =\; \backslash left|\; G\; \backslash right|$ and $\backslash chi(g)\; =\; 0$ for $g$ not the identity. Then given an irreducible representation $V\_i$,

$\backslash left\backslash langle\; \backslash chi\_\{\backslash text\{reg\}\},\; \backslash chi\_i\; \backslash right\backslash rangle\; =\; \backslash frac\{1\}\{\backslash left|\; G\; \backslash right|\}\backslash sum\_\{g\; \backslash in\; G\}\; \backslash chi\_i(g)\; \backslash overline\{\backslash chi\_\{\backslash text\{reg\}\}(g)\}\; =\; \backslash frac\{1\}\{\backslash left|\; G\; \backslash right|\}\; \backslash chi\_i(1)\; \backslash overline\{\backslash chi\_\{\backslash text\{reg\}\}(1)\}\; =\; \backslash operatorname\{dim\}\; V\_i$.

Then decomposing the regular representations as a sum of irreducible representations of G, we get $V\_\{\backslash text\{reg\}\}\; =\; \backslash bigoplus\; V\_i^\{\backslash operatorname\{dim\}\; V\_i\}$, from which we conclude

$|G|\; =\; \backslash operatorname\{dim\}\; V\_\{\backslash text\{reg\}\}\; =\; \backslash sum(\backslash operatorname\{dim\}\; V\_i)^2$

over all irreducible representations $V\_i$. This sum can help narrow down the dimensions of the irreducible representations in a character table. For example, if the group has order 10 and 4 conjugacy classes (for instance, the dihedral group of order 10) then the only way to express the order of the group as a sum of four squares is $10\; =\; 1^2\; +\; 1^2\; +\; 2^2\; +\; 2^2$, so we know the dimensions of all the irreducible representations.

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Properties Complex conjugation acts on the character table: since the complex conjugate of a representation is again a representation, the same is true for characters, and thus a character that takes on non-real number complex values has a conjugate character.

Certain properties of the group G can be deduced from its character table:

• The order of G is given by the sum of the squares of the entries of the first column (the degrees of the irreducible characters). More generally, the sum of the squares of the absolute values of the entries in any column gives the order of the centralizer of an element of the corresponding conjugacy class.
• All of G (and thus whether or not G is simple group) can be recognised from its character table. The kernel of a character χ is the set of elements g in G for which χ(g) = χ(1); this is a normal subgroup of G. Each normal subgroup of G is the intersection of the kernels of some of the irreducible characters of G.
• The number of irreducible representations of G equals the number of conjugacy classes that G has.
• The commutator subgroup of is the intersection of the kernels of the linear characters of .
• If is finite, then since the character table is square and has as many rows as conjugacy classes, it follows that is abelian group iff each conjugacy class has size 1 iff the character table of is $|G|\; \backslash !\backslash times\backslash !\; |G|$ iff each irreducible character is linear.
• It follows, using some results of Richard Brauer from modular representation theory, that the of the orders of the elements of each conjugacy class of a finite group can be deduced from its character table (an observation of Graham Higman).

The character table does not in general determine the group up to isomorphism: for example, the quaternion group and the dihedral group of order 8 have the same character table. Brauer asked whether the character table, together with the knowledge of how the powers of elements of its conjugacy classes are distributed, determines a finite group up to isomorphism. In 1964, this was answered in the negative by E. C. Dade.

The linear representations of are themselves a group under the tensor product, since the tensor product of vector spaces is again . That is, if $\backslash rho\_1:G\; \backslash to\; V\_1$ and $\backslash rho\_2:G\; \backslash to\; V\_2$ are linear representations, then $\backslash rho\_1\backslash otimes\backslash rho\_2(g)\; =\; (\backslash rho\_1(g)\backslash otimes\backslash rho\_2(g))$ defines a new linear representation. This gives rise to a group of linear characters, called the character group under the operation $\backslash chi\_1*\backslash chi\_2(g)\; =\; \backslash chi\_1(g)\backslash chi\_2(g)$. This group is connected to Dirichlet characters and Fourier analysis.

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Outer automorphisms The outer automorphism group acts on the character table by permuting columns (conjugacy classes) and accordingly rows, which gives another symmetry to the table. For example, abelian groups have the outer automorphism $g\; \backslash mapsto\; g^\{-1\}$, which is non-trivial except for elementary abelian 2-groups, and outer because abelian groups are precisely those for which conjugation (inner automorphisms) acts trivially. In the example of $C\_3$ above, this map sends $u\; \backslash mapsto\; u^2,\; u^2\; \backslash mapsto\; u,$ and accordingly switches $\backslash chi\_1$ and $\backslash chi\_2$ (switching their values of $\backslash omega$ and $\backslash omega^2$). Note that this particular automorphism (negative in abelian groups) agrees with complex conjugation.

Formally, if $\backslash phi\backslash colon\; G\; \backslash to\; G$ is an automorphism of G and $\backslash rho\; \backslash colon\; G\; \backslash to\; \backslash operatorname\{GL\}$ is a representation, then $\backslash rho^\backslash phi\; :=\; g\; \backslash mapsto\; \backslash rho(\backslash phi(g))$ is a representation. If $\backslash phi\; =\; \backslash phi\_a$ is an inner automorphism (conjugation by some element a), then it acts trivially on representations, because representations are class functions (conjugation does not change their value). Thus a given class of outer automorphisms, it acts on the characters – because inner automorphisms act trivially, the action of the automorphism group $\backslash mathrm\{Aut\}$ descends to the quotient group $\backslash mathrm\{Out\}$.

This relation can be used both ways: given an outer automorphism, one can produce new representations (if the representation is not equal on conjugacy classes that are interchanged by the outer automorphism), and conversely, one can restrict possible outer automorphisms based on the character table.

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Finding the vibrational modes of a water molecule using character table To find the total number of vibrational modes of a water molecule, the irreducible representation Γ_irreducible needs to calculate from the character table of a water molecule first.

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Finding Γ_reducible from the Character Table of H_²O molecule Water (H2O) molecule falls under the point group $C\_\{2v\}$. Below is the character table of $C\_\{2v\}$ point group, which is also the character table for a water molecule.

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+Character table for $C\_\{2v\}$ point group ! !$E$ !$C\_2$ !$\backslash sigma\_v$ !$\backslash sigma\text{'}\_v$ ! !
$A\_1$	1	1	1	1	$z$	$x^2,y^2,z^2$
$A\_2$	1	1	−1	−1	$R\_z$	$xy$
$B\_1$	1	−1	1	−1	$R\_y,x$	$xz$
$B\_2$	1	−1	−1	1	$R\_x,y$	$yz$

In here, the first row describes the possible symmetry operations of this point group and the first column represents the Mulliken symbols. The fifth and sixth columns are functions of the axis variables.

Functions:

• $x$, $y$ and $z$ are related to translational movement and IR active bands.
• $R\_x$, $R\_y$ and $R\_z$ are related to rotation about respective axis.
• Quadratic functions (such as $x^2+y^2$, $x^2-y^2$, $x^2$, $y^2$,$z^2$, $xy$, $yz$,$zx$) are related to Raman active bands.

When determining the characters for a representation, assign $1$ if it remains unchanged, $0$ if it moved, and $-1$ if it reversed its direction. A simple way to determine the characters for the reducible representation $\backslash Gamma\_\{\backslash text\{reducible\}\}$, is to multiply the " number of unshifted atom(s)" with " contribution per atom" along each of three axes ($x,y,z$) when a symmetry operation is carried out.

Unless otherwise stated, for the identity operation $E$, "contribution per unshifted atom" for each atom is always $3$, as none of the atom(s) change their position during this operation. For any reflective symmetry operation $\backslash sigma$, "contribution per atom" is always $1$, as for any reflection, an atom remains unchanged along with two axes and reverse its direction along with the other axis. For the inverse symmetry operation $i$, "contribution per unshifted atom" is always $-3$, as each of three axes of an atom reverse its direction during this operation. An easy way to calculate "contribution per unshifted atom" for $C\_n$ and $S\_n$ symmetry operation is to use below formulas

George Davidson (1991). 9781349213573, Macmillan International Higher Education. . ISBN 9781349213573

$C\_n\; =\; 2\backslash cos\backslash theta+1$

$S\_n\; =\; 2\backslash cos\backslash theta-1$

where, $\backslash theta\; =\; \backslash frac\{360\}\{n\}$

A simplified version of above statements is summarized in the table below

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!Operation !Contribution per unshifted atom
$E$	3
$C\_2$	−1
$C\_3$	0
$C\_4$	1
$C\_6$	2
$\backslash sigma\_\{xy/yz/zx\}$	1
$i$	−3
$S\_3$	−2
$S\_4$	−1
$S\_6$	0

Character of $\backslash Gamma\_\{\backslash text\{reducible\}\}$ for any symmetry operation $=$ Number of unshifted atom(s) during this operation $\backslash times$ Contribution per unshifted atom along each of three axes

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+Finding the characters for $\backslash Gamma\_\{\backslash text\{red\}\}$ !$C\_\{2v\}$ !$E$ !$C\_2$ !$\backslash sigma\_\{v(xz)\}$ !$\backslash sigma\text{'}\_\{v(yz)\}$
Number of unshifted atom(s)	3	1	3	1
Contribution per unshifted atom	3	−1	1	1
$\backslash Gamma\_\{\backslash text\{red\}\}$	9	−1	3	1

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Calculating the irreducible representation Γ_irreducible from the reducible representation Γ_reducible along with the character table

From the above discussion, a new character table for a water molecule ($C\_\{2v\}$ point group) can be written as

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+New character table for H2O molecule including $\backslash Gamma\_\{\backslash text\{red\}\}$ ! !$E$ !$C\_2$ !$\backslash sigma\_\{v(xz)\}$ !$\backslash sigma\text{'}\_\{v(yz)\}$
$A\_1$	1	1	1	1
$A\_2$	1	1	−1	−1
$B\_1$	1	−1	1	−1
$B\_2$	1	−1	−1	1
$\backslash Gamma\_\{\backslash text\{red\}\}$	9	−1	3	1

Using the new character table including $\backslash Gamma\_\{\backslash text\{red\}\}$, the reducible representation for all motion of the H2O molecule can be reduced using below formula

$N\; =\; \backslash frac\{1\}\{h\}\backslash sum\_\{x\}(X^x\_i\; \backslash times\; X^x\_r\backslash times\; n^x)$

where,

$h\; =$ order of the group,

$X^x\_i\; =$ character of the $\backslash Gamma\_\{\backslash text\{reducible\}\}$ for a particular class,

$X^x\_r\; =$ character from the reducible representation for a particular class,

$n^x\; =$ the number of operations in the class

So,

$N\_\{A\_1\}\; =\; \backslash frac\{1\}\{4\}(9\backslash times\; =\; 3$

$N\_\{A\_2\}\; =\; \backslash frac\{1\}\{4\}(9\backslash times\; =\; 1$

$N\_\{B\_1\}\; =\; \backslash frac\{1\}\{4\}(9\backslash times\; =\; 3$

$N\_\{B\_2\}\; =\; \backslash frac\{1\}\{4\}(9\backslash times\; =\; 2$

So, the reduced representation for all motions of water molecule will be

$\backslash Gamma\_\{\backslash text\{irreducible\}\}\; =\; 3A\_1\; +\; A\_2\; +\; 3B\_1\; +\; 2B\_2$

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Translational motion for water molecule

Translational motion will correspond with the reducible representations in the character table, which have $x$, $y$ and $z$ function

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+For H2Omolecule ! !
$A\_1$	$z$
$A\_2$
$B\_1$	$x$
$B\_2$	$y$

As only the reducible representations $B\_1$, $B\_2$ and $A\_1$ correspond to the $x$, $y$ and $z$ function,

$\backslash Gamma\_\{\backslash text\{translational\}\}\; =\; A\_1\; +\; B\_1\; +\; B\_2$

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Rotational motion for water molecule

Rotational motion will correspond with the reducible representations in the character table, which have $R\_x$, $R\_y$ and $R\_z$ function

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+For H2O molecule ! !
$A\_1$
$A\_2$	$R\_z$
$B\_1$	$R\_y$
$B\_2$	$R\_x$

As only the reducible representations $B\_2$, $B\_1$ and $A\_2$ correspond to the $x$, $y$ and $z$ function,

$\backslash Gamma\_\{\backslash text\{rotational\}\}\; =\; A\_2\; +\; B\_1\; +\; B\_2$

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Total vibrational modes for water molecule

Total vibrational mode, $\backslash Gamma\_\{\backslash text\{vibrational\}\}\; =\; \backslash Gamma\_\{\backslash text\{irreducible\}\}\; -\; \backslash Gamma\_\{\backslash text\{translational\}\}\; -\; \backslash Gamma\_\{\backslash text\{rotational\}\}$

$=\; (3A\_1\; +\; A\_2\; +\; 3B\_1\; +\; 2B\_2)\; -\; (A\_1\; +\; B\_1\; +\; B\_2)\; -\; (A\_2\; +\; B\_1\; +\; B\_2)$

$=\; 2A\_1\; +\; B\_1$

So, total $2+1\; =\; 3$ vibrational modes are possible for water molecules and two of them are symmetric vibrational modes (as $2A\_1$) and the other vibrational mode is antisymmetric (as $1B\_1$)

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Checking whether the water molecule is IR active or Raman active

There is some rules to be IR active or Raman active for a particular mode.

• If there is a $x$, $y$ or $z$ for any irreducible representation, then the mode is IR active
• If there is a quadratic functions such as $x^2+y^2$, $x^2-y^2$, $x^2$, $y^2$,$z^2$, $xy$, $yz$ or $xz$ for any irreducible representation, then the mode is Raman active
• If there is no $x$, $y$, $z$ nor quadratic functions for any irreducible representation, then the mode is neither IR active nor Raman active

As the vibrational modes for water molecule $\backslash Gamma\_\{\backslash text\{vibrational\}\}$ contains both $x$, $y$ or $z$ and quadratic functions, it has both the IR active vibrational modes and Raman active vibrational modes.

Similar rules will apply for rest of the irreducible representations $\backslash Gamma\_\{\backslash text\{irreducible\}\},\; \backslash Gamma\_\{\backslash text\{translational\}\},\; \backslash Gamma\_\{\backslash text\{rotational\}\}$

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Finding the vibrational modes of the ethylene molecule using character table

Ethylene is a member of the D2h point group, which has eight Mulliken symbols in the first column. Besides, the ethylene molecule contains six atoms, each with an x, y, and z axis. So, the molecule has a total of 18 axes.

For vibrational modes of the molecule, it is necessary to calculate the irreducible representation Γ_irreducible. Also, the irreducible representation is related with the reducible representation.

Here is another method to calculate the representation calculation. It is necessary to find the change of x, y and z axes. If the atom changes the place after the operation, there is no contribution to the Γ_reducible. If the atom keeps the same place after the operation, then check the axis, if the axis keeps same direction, the contribution to the Γ_reducible.is 1; if the axis reverses to the opposite direction, the contribution to the Γ_reducible.is -1; if the axis rotates at a certain angle θ, the contribution is cos θ. After calculating all axes of all atoms, there is the value of the reducible representation Γ_reducible for this operation. In this case, ethylene is the D _2h point group with eight symmetry operations in the first line, each operation provides the different Γ_reducible.

E: Identity Symmetry. All atoms remain in their original positions, so they all have the same x, y, and z axes. The 18 axes remain in the same position, each contributing one to the reducible. The reducible number for E is 18.

C₂(x), C₂(y): As the molecule rotates along the x or y axis, each atom moves and contributes zero to the reducible. The overall Γ_reducible for C2(x) and C2(y) are 0.

C₂(z): The molecule rotates along the z axis, with only two carbon atoms remaining in the same position. The x and y axes of each carbon atom reverse to the opposite place, but z axis keeps the same direction, contributing negative one of each atom. The overall Γ_reducible is -2.

i: The molecule is inverse through the center. Since all atoms move places, the overall Γ_reducible for i is 0.

σ(xy): The molecule flips across the xy plane. The overall Γ_reducible for σ(xy) is 0, as all atoms move places.

σ(xz): The molecule flips across the xz plane, but two carbon atoms remain in the same place. The x and z axes remain unchanged, each contributing to a single reducible number. However, the y axis reverses and contributes to negative one Γ_reducible. So, each carbon contributes one Γ_reducible, the overall Γ_reducible is 2.

σ(yz): It is different from other operations. All six atoms maintain their original positions. The y and z axes remain the same, but the x axis reverses, resulting in one Γ_reducible for each atom. The total Γ_reducible is 6.

New character table for ethylene $\backslash Gamma\_\{\backslash text\{red\}\}$

	E	C2(x)	C2(y)	C2(z)	i	σ(xy)	σ(xz)	σ(yz)
Γreducible	18	0	0	-2	0	0	2	6

The next step is to calculate the irreducible presentation based on the reducible presentation. Here is the calculation.

$N\_\{A\_g\}\; =\; \backslash frac\{1\}\{8\}[(18\backslash times\; 1\backslash times\; 1)+0+0+((-2)\backslash times\; 1\backslash times\; 1)+0+0+(2\backslash times\; 1\backslash times\; 1)+(6\backslash times\; 1\backslash times\; 1)]\; =\; 3$$N\_\{B\_1g\}\; =\; \backslash frac\{1\}\{8\}[(18\backslash times\; 1\backslash times\; 1)+0+0+((-2)\backslash times\; 1\backslash times\; 1)+0+0+(2\backslash times\; 1\backslash times\; (-1))+(6\backslash times\; 1\backslash times\; (-1))]\; =\; 1$$N\_\{B\_2g\}\; =\; \backslash frac\{1\}\{8\}[(18\backslash times\; 1\backslash times\; 1)+0+0+((-2)\backslash times\; 1\backslash times\; (-1))+0+0+(2\backslash times\; 1\backslash times\; 1)+(6\backslash times\; 1\backslash times\; (-1))]\; =\; 2$$N\_\{B\_3g\}\; =\; \backslash frac\{1\}\{8\}[(18\backslash times\; 1\backslash times\; 1)+0+0+((-2)\backslash times\; 1\backslash times\; (-1))+0+0+(2\backslash times\; 1\backslash times\; (-1))+(6\backslash times\; 1\backslash times\; 1)]\; =\; 3$
     

$N\_\{A\_u\}\; =\; \backslash frac\{1\}\{8\}[(18\backslash times\; 1\backslash times\; 1)+0+0+((-2)\backslash times\; 1\backslash times\; 1)+0+0+(2\backslash times\; 1\backslash times\; (-1))+(6\backslash times\; 1\backslash times\; (-1))]\; =\; 1$
     

$N\_\{B\_1u\}\; =\; \backslash frac\{1\}\{8\}[(18\backslash times\; 1\backslash times\; 1)+0+0+((-2)\backslash times\; 1\backslash times\; 1)+0+0+(2\backslash times\; 1\backslash times\; 1)+(6\backslash times\; 1\backslash times\; 1)]\; =\; 3$
     

$N\_\{B\_2u\}\; =\; \backslash frac\{1\}\{8\}[(18\backslash times\; 1\backslash times\; 1)+0+0+((-2)\backslash times\; 1\backslash times\; (-1))+0+0+(2\backslash times\; 1\backslash times\; (-1))+(6\backslash times\; 1\backslash times\; 1)]\; =\; 3$
     

$N\_\{B\_3u\}\; =\; \backslash frac\{1\}\{8\}[(18\backslash times\; 1\backslash times\; 1)+0+0+((-2)\backslash times\; 1\backslash times\; (-1))+0+0+(2\backslash times\; 1\backslash times\; 1)+(6\backslash times\; 1\backslash times\; (-1))]\; =\; 2$
     

Γ_irreducible = 3 A_g+1 B_1g+2 B_2g+3 B_3g+1 A_u+3 B_1u+3 B_2u+2 B_3u

Translational motion has x, y and z functions in “linear functions, roatations”. So, Γ_trans = 1 B_1u+1 B_2u+1 B_3u

Rotational motion has R_x, R_y and R_z functions in “linear functions, roatations”. So, Γ_rot = 1 B_1g+1 B_2g+1 B_3g

Vibrational motio: Γ_vib = Γ_irreducible-Γ_trans-Γ_rot = 3 A_g+1 B_2g+2 B_3g+1 A_u+2 B_1u+2 B_2u+1 B_3u

The final step is to determine which vibrations are IR or Raman active. This means that the symmetry operation can be detected using the infrared or Raman spectrum.

First, for IR to work, they must have x, y, and z functions in "linear functions, rotations". In Γ_vib, only 2 B_1u+2 B_2u+1 B_3u are IR active.

To be Raman active, "quadratic functions" must include x², y², z²,xy, xz, yz, x²+y² or x²-y² functions. In Γ_vib, only 3 A_g+1 B_2g+2 B_3g are Raman active.

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See also

• Molecular symmetry
• List of character tables for chemically important 3D point groups
• Character tables of small groups on GroupNames

Categories: Group Theory, Representation Theory

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