Department of Chemistry

Data Book
(revised October 2005)
Contents
Periodic table of the elements inside front cover
Physical constants and conversion factors 1
Greek alphabet 3
Series 3
Stirling's formula 3
Determinants 3
Integrals 4
Integration by parts 4
Trigonometrical formulae 4
Cosine formula 4
Spherical polar coordinates 5
Laplacian 5
Spherical harmonics 5
Ladder operators 5
Character tables 6 – 11
Selected tables for descent in symmetry 11
Reduction of a representation 12
Projection operators 12
Direct products 12
Antisymmetrized squares 12
Flow chart for determining molecular point groups 13
Space groups (GEPs and SEPs) 14
Parameters for selected magnetic nuclei 15
Amino acids 16
Nucleotide bases 17
 H He
1 2
1.008 4.003

Li Be symbol B C N O F Ne
3 4 atomic number 5 6 7 8 9 10
6.94 9.01 mean atomic mass 10.81 12.01 14.01 16.00 19.00 20.18

Na Mg Al Si P S Cl Ar
11 12 13 14 15 16 17 18
22.99 24.31 26.98 28.09 30.97 32.06 35.45 39.95

K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
39.102 40.08 44.96 47.90 50.94 52.00 54.94 55.85 58.93 58.71 63.55 65.37 69.72 72.59 74.92 78.96 79.904 83.80

Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
85.47 87.62 88.91 91.22 92.91 95.94 101.07 102.91 106.4 107.87 112.40 114.82 118.69 121.75 127.60 126.90 131.30

Cs Ba La* Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
55 56 57 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86
132.91 137.34 138.91 178.49 180.95 183.85 186.2 190.2 192.2 195.09 196.97 200.59 204.37 207.2 208.98

Fr Ra Ac+
87 88 89

Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
*Lanthanides 58 59 60 61 62 63 64 65 66 67 68 69 70 71
140.12 140.91 144.24 150.4 151.96 157.25 158.93 162.50 164.93 167.26 168.93 173.04 174.97

Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
+Actinides
90 91 92 93 94 95 96 97 98 99 100 101 102 103
232.01 238.03
 Constants
Energy Conversion Factors
Symbol and Value



Name definition (uncertainty) Unit J kJ mol 1 cm 1 K

π 3 141592653589 1J 1 6 0221 1020 5 0341 1022 7 2429 1022


e 2 718281828459 18


1 hartree 4 35974 10 2625 5 219 475 315 773

ln 10 1 log10 e 2 302585092994


1 eV 1 60218 10 19 96 485 8065 54 11 604
Speed of light c 2 99792458 108 m s 1






Planck’s constant h 6 6260693 11 10 34 J s 1 kJ mol 1 1 66054 10 21 1 83 5935 120 27






h̄ h 2π 1 05457168 18 10 34 J s





1 23 3




1 cm 1 98645 10 11 963 10 1 1 4388
Avogadro’s constant NA 6 0221415 10 1023 mol 1







Elementary charge e 1 60217653 14 10 19 C 1K 1 38065 10 23 8 3145 10 3 0 69504 1









Electron rest mass me 0 91093826 16 10 30 kg 34 13 11 11




1 Hz 6 62607 10 3 9903 10 3 3356 10 4 7992 10




Atomic mass unit mu 1 g mol 1 NA 1 66053886 28 10 27 kg






Proton rest mass mp 1 67262171 29 10 27 kg



Note: the energy of a photon with reciprocal wavelength (wavenumber) 1 λ and





Neutron rest mass mn 1 67492728 29 10 27 kg frequency ν is hc λ hν. The energy corresponding to a temperature T is k B T .





2


Faraday constant F NA e 9 64853383 83 104 C mol 1





Boltzmann constant kB 1 3806505 24 10 23 J K 1






Molar Gas constant R NA kB 8 314472 15 J mol 1 K 1





Permeability of vacuum µ0 4π 10 7 Hm 1 Other conversion factors









Permittivity of vacuum ε 0 1 µ 0 c2 8 8541878 10 12 F m 1

Length Å 10 10 m



4πε0 1 1126501 10 10 F m 1






Energy cal 4 184 J

Bohr magneton µB e h̄ 2me 9 27400949 80 10 24 J T 1






Pressure atm = 760 Torr 101 325 Pa

Nuclear magneton µN e h̄ 2m p 5 05078343 43 10 27 J T 1








Torr = mm Hg 133 3 Pa

4
Stefan-Boltzmann constant σ 2π5 kB4 15h3c2 5 670400 40 10 8 W m 2 K






bar 105 Pa
Bohr radius a0 4πε0 h̄2 me e2 0 5291772108 18 10 10 m







Radioactivity becquerel, Bq 1s 1
Hartree energy Eh e2 4πε0 a0 4 35974417 75 10 18 J






Fine structure constant α e2 4πε0 h̄c 7 297352568 24 10 3 curie, Ci 3 7 1010 Bq


10


α 1 137 035986 Charge esu 3 33564 10 C



Dipole moment debye 10 18 esu cm 3 33564 10 30 C m



CODATA recommended values, December 2002 au ea0 8 478358 10 30 C m




http://physics.nist.gov/constants Temperature C 0 C 273 15 K

The estimated standard uncertainty, in parentheses after the value,
applies to the least significant digits of the value. The ‘entropy unit’ (e.u.) used for entropies of activation is usually the c.g.s. unit




cal/mol/ C. However some authors use the same symbol for the SI unit, J mol 1 K 1 .
Greek Alphabet
A α alpha H η eta N ν nu T τ tau
B β beta Θ θϑ theta Ξ ξ xi ϒ υ upsilon
Γ γ gamma I ι iota O o omicron Φ φϕ phi
∆ δ delta K κ kappa Π π pi X χ chi
E ε epsilon Λ λ lambda P ρ rho Ψ ψ psi
Z ζ zeta M µ mu Σ σ sigma Ω ω omega

Series
Geometrical progression

a   
1 zn 
a


 1
az2 azn
 
1
Sn az a S∞ when z
1 z 1 z
Power series

exp z
1 z z  2 z3  zn  



e e

2! 3!

n!

 
iz iz z2 z4 z6
cos z 1
2 2! 4! 6!

sin z
 


eiz e iz
z
z3   
z5 z7

 1  z
1         1  p  2 z 
2i 3! 5! 7!
p
pz
p p 1
z2
p p 3

z
 1

 
2!
 3!

ln 1 z 
z 
      nz  
z
 1
z 2 z 3 n

2 3
Stirling’s formula
ln n!  n ln n  n for large n


Determinants 
 a b 

c d
ad  bc

In general,
 

det A ∑ Ai jC ji (i fixed at any value)
j
  
where the cofactor C ji is 1 i j times the determinant of the matrix obtained by deleting the ith row

 
and the jth column of A. For example,

 a       
 a a12 a13

 a   a    a 

11
22 a23 21 a23 21 a22
21 a22 a23 a11 a12 a13
a32 a33 a31 a33 a31 a32
a31 a32 a33

    
a11 a22 a33 a11 a23 a32 a12 a23 a31 a12 a21 a33 a13 a21 a32 a13 a22 a31

3
Integrals

∞


  ax  dx
 π  a
 a  0

2
exp

 2n  1   π a
∞
∞
x exp 
 ax  dx
1  3  5   n  0
   2a 
2n 2
n
1; a
∞
∞ 
r exp  ar  dr

 n  0; a  0
a 
n n!
n 1

sin θ cos θ dθ
m  1 sin  θ cos θ dθ

0
π 2 π 2
m n m 2 n

n   1 sin θ cos  θ dθ
0 m n 0
π 2
m n 2
m n 0

 m  1  m  3  n  1  n  3
so that
π 2
sin θ cos θ dθ
m  m  n  m  n   2  m  n  4    C
n
0
 



where C π  2 if m and n are both even, and C 1 otherwise. E.g.:
sin θ cos θ dθ
2
1 ;
π 2 sin θ cos θ dθ
1 1 π
π 2 π

3 2 2
0

42 4

4 22 0 16


 

Integration by parts

a
b d
u dx
dx
u b
a
a
b du
dx

dx

Trigonometrical formulae

  B
sin A cos B  cos A sin B


sin A
cos A  B 
cos A cos B  sin A sin B

cos A cos B

cos  A  B  cos  A  B 

1

sin A sin B

cos  A  B  cos  A  B 

2
1

sin A cos B

sin  A  B  sin  A  B 

2
1

  2

A B
sin A sin B
2 sin
A B
cos

2

2
sin A  sin B
2 cos
A B A B
sin

 
2 2
A B
cos A cos B
2 cos
A B
cos
2
 2
A B
cos A  cos B
 2 sin
A B
sin
2 2

Cosine formula
a 2 b 2 c2
  2bc cos A
4
Spherical Polar Coordinates

Relationship with Cartesian coordinates z

r sin θ cos ϕ
  
 
x r x2 y2 z2

r sin θ sin ϕ θ


y arccos z r
z
r cos θ ϕ
arctan y  x 
θ
r
Integration

dV

∞ π 2π ϕ
    r sin θ dr dθ dϕ
2 y
r 0 θ 0 ϕ 0 x

Laplacian

∇2 ψ
∂2 ψ  ∂2 ψ  ∂2 ψ
∂x2

∂y2 ∂z2



1 ∂ ∂ψ 1 ∂ ∂ψ 1 ∂2 ψ
r ∂r
2
r2
∂r  r sin θ ∂θ
2
sin θ
∂θ  r2 sin2 θ ∂ϕ2
Spherical Harmonics
 

2l 1
  
Ylm θ ϕ Clm θ ϕ
4π
where

 θ ϕ      1 

  l 
m
 !
1

Clm
l
m
 !
2
P   cos θ  e
l
m

 1 imϕ
m for m
for m 
0,
0.

Here Plm is an associated Legendre polynomial. In particular,

C00
1
C10
cos θ
z r
C1 
 1
  x  iy  r
2 sin θe
iϕ 1

 3 cos θ  1
 3z  r   r
1 2

C20
1 2 1 2 2 2

 cos θ sin θe
  zx  izy  r

2 2

C2
1
3
2
iϕ 3
2
2

C 

2 2  sin θe
  x  y  2ixy  r
3
8
2 2iϕ 3
8
2 2 2


 J  J  1  M  M  1
J M  1
Ladder Operators
Jˆ  
Jˆx iJˆy ; Jˆ J M

5
Character tables for some important symmetry groups

Ci E i

Ag 1 1 R x ; Ry ; Rz x2 ; y2 ; z2 ; xy; xz; yz
Au 1 1 x; y; z

Cs
A


E

1
σh

1 x; y Rz x2 ; y2 ; z2 ; xy
A 1 1 z R x ; Ry xz; yz

C2 E C2z

A 1 1 z Rz x2 ; y2 ; z2 ; xy
2
B 1 1 x; y Rx ; Ry xz; yz

C2v E C2z σxz σyz

A1 1 1 1 1 z x 2 ; y 2 ; z2
A2 1 1 1 1 Rz xy
B1 1 1 1 1 x Ry xz
B2 1 1 1 1 y Rx yz

C2h E C2z i σxy

Ag 1 1 1 1 Rz x2 ; y2 ; z2 ; xy
Bg 1 1 1 1 R x ; Ry xz; yz
Au 1 1 1 1 z
Bu 1 1 1 1 x; y

D2 E C2z C2y C2x

A 1 1 1 1 x 2 ; y 2 ; z2
B1 1 1 1 1 z Rz xy
B2 1 1 1 1 y Ry xz
B3 1 1 1 1 x Rx yz

D2d



E 2S4 C2z 2C2 2σd

A1 1 1 1 1 1 x2 y 2 ; z2
A2 1 1 1 1 1 Rz
B1 1 1 1 1 1 x2 y2
B2
E
1
2
1
0
1
2
1
0
1
0        
z
xy R x Ry
xy
xz yz

6
D2h E C2z C2
y
C2x i σxy σxz σyz

Ag 1 1 1 1 1 1 1 1 x 2 ; y 2 ; z2
B1g 1 1 1 1 1 1 1 1 Rz xy
B2g 1 1 1 1 1 1 1 1 Ry xz
B3g 1 1 1 1 1 1 1 1 Rx yz
Au 1 1 1 1 1 1 1 1
B1u 1 1 1 1 1 1 1 1 z
B2u 1 1 1 1 1 1 1 1 y
B3u 1 1 1 1 1 1 1 1 x

C3 ω  
 
C32

E C3 exp 2πi 3

A 1 1 1 z Rz x 2 y 2 ; z2
3
E 
1
1
ω ω2
ω2 ω
x
x  iy Rx iRy
iy Rx iRy  xz
xz  iyz; x2 2ixy
iyz; x2 2ixy
y2
y2

C3v

E 2C3z 3σv

A1 1 1 1 z x2 y 2 ; z2
A2
E
1
2
1
1
1
0       
xy
Rz
R x Ry xz yz ; x2  y2 2xy  

D3

E 2C3z 3C2

A1 1 1 1 x2 y 2 ; z2
A2
E
1
2
1
1
1
0       
z
xy
Rz
R x Ry xz yz ; x2 
y2 2xy 

D3d

E 2C3 3C2 i 2S6 3σd

A1g 1 1 1 1 1 1 x2 y 2 ; z2
A2g
Eg
A1u
1
2
1
1
1
1
1
0
1
1
2
1
1
1
1
1
0
1
    
Rz
R x Ry xz yz ; x2 

y2 2xy 

A2u
Eu
1
2
1
1
1
0
1
2
1
1
1
0  z
xy

D3h


E 2C3 3C2 σh 2S3 3σv





A1 1 1 1 1 1 1 x2 y 2 ; z2
A2
E
1
2
1
1
1
0
1
2
1
1
1
0  xy
Rz
 x2 
y2 2xy 

A1 1 1 1 1 1 1
A2
E
1
2
1
1
1
0
1
2
1
1
1
0
z
     
R x Ry xz yz

7
 
C4v E 2C4 C42 2σv 2σd
A1 1 1 1 1 1 z x2 y 2 ; z2
4
A2 1 1 1 1 1 Rz
B1 1 1 1 1 1 x2 y2
B2
E
1
2
1
0
1
2
1
0
1
0       
xy R x Ry
xy
xz yz

Note: The σv planes in C4v coincide with the xz and yz planes.


D4h E 2C4 C42 2C2 2C2 i 2S4 σh 2σv 2σd
A1g 1 1 1 1 1 1 1 1 1 1 x2 y 2 ; z2
A2g 1 1 1 1 1 1 1 1 1 1 Rz
B1g 1 1 1 1 1 1 1 1 1 1 x2 y2
B2g
Eg
A1u
1
2
1
1
0
1
1
2
1
1
0
1
1
0
1
1
2
1
1
0
1
1
2
1
1
0
1
1
0
1
     
R x Ry
xy
xz yz

A2u 1 1 1 1 1 1 1 1 1 1 z
B1u 1 1 1 1 1 1 1 1 1 1
B2u
Eu
1
2
1
0
1
2
1
0
1
0
1
2
1
0
1
2
1
0
1
0 
xy

Note: The C2 axes in D4h coincide with the x and y axes, and the σv planes with the xz and yz planes.

Note that the quantities η 
1

2  5  
1 satisfy η 2
1  η and η η   1.

  

C5v E 2C5 2C25 5σv η 1
5 1
A1 1 1 1 1 z
2

x2 y 2 ; z2
5
A2
E1
E2
1
2
2
1
η
η 

1
η
η


1
0
0
        
xy
Rz
R x Ry

x2
xz yz
y2 2xy 

  

D5 E 2C5 2C25 5C2 η 1
2 5 1
A1 1 1 1 1 x2 y 2 ; z2
A2
E1
E2
1
2
2
1
η
η 

1
η
η


1
0
0
        
z
xy
Rz
R x Ry
 x2
xz yz
y2 2xy 

  

D5d E 2C5 2C25 5C2 i 2S310 2S10 5σd η 1
2 5 1
A1g 1 1 1 1 1 1 1 1 x2 y 2 ; z2
A2g
E1g
E2g
1
2
2
1
η
η 

1
η
η


1
0
0
1
2
2
1
η
η 

1
η
η


1
0
0
     
Rz
R x Ry
 x2
xz yz
y2 2xy 

A1u 1 1 1 1 1 1 1 1
A2u
E1u
E2u
1
2
2
1
η
η 

1
η
η


1
0
0
1
2
2
1
η
η 

1
η
η


1
0
0

z
xy

8


  

D5h E 2C5 2C25 5C2 σh 2S5 2S35 5σv η 1
2 5 1

A1 1 1 1 1 1 1 1 1 x2 y 2 ; z2
A2 1 1

1

1 1 1

1

1
 Rz





E1 2 η η 0 2 η η 0 xy
E2 2 η  η  0 2 η  η  0 

x2 y2 2xy 

A1 1 1 1 1 1 1 1 1
A2
E1
E2
1
2
2
1
η
η 

1
η
η


1
0
0
1
2
2
1
η
η 

1
η
η


1
0
0
z
     
R x Ry xz yz


C6v E 2C6 2C62 C63 3σv 3σd
A1 1 1 1 1 1 1 z x2 y 2 ; z2
6
A2 1 1 1 1 1 1 Rz
B1 1 1 1 1 1 1
B2
E1
E2
1
2
2
1
1
1
1
1
1
1
2
2
1
0
0
1
0
0
        
xy R x Ry

x2
xz yz
y2 2xy 


D6 E 2C6 2C62 C63 3C2 3C2
A1 1 1 1 1 1 1 x2 y 2 ; z2
A2 1 1 1 1 1 1 z Rz
B1 1 1 1 1 1 1
B2
E1
E2
1
2
2
1
1
1
1
1
1
1
2
2
1
0
0
1
0
0
        
xy R x Ry

x2
xz yz
y2 2xy 


D6h E 2C6 2C62 C63 3C2 3C2 i 2S3 2S6 σh 3σd 3σv
A1g 1 1 1 1 1 1 1 1 1 1 1 1 x2 y 2 ; z2
A2g 1 1 1 1 1 1 1 1 1 1 1 1 Rz
B1g 1 1 1 1 1 1 1 1 1 1 1 1
B2g
E1g
E2g
1
2
2
1
1
1
1
1
1
1
2
2
1
0
0
1
0
0
1
2
2
1
1
1
1
1
1
1
2
2
1
0
0
1
0
0
     
R x Ry
 x2
xz yz
y2 2xy 

A1u 1 1 1 1 1 1 1 1 1 1 1 1
A2u 1 1 1 1 1 1 1 1 1 1 1 1 z
B1u 1 1 1 1 1 1 1 1 1 1 1 1
B2u
E1u
E2u
1
2
2
1
1
1
1
1
1
1
2
2
1
0
0
1
0
0
1
2
2
1
1
1
1
1
1
1
2
2
1
0
0
1
0
0

xy

9
  
  
T 4C3 4C23 3C2 ω

E exp 2πi 3
A1 1 1 1 1 x2 y 2 z2
Cubic
1 ω ω2 1 z2 ω x2 ωy2
2

        
E
1 ω2 ω 1 z2 ωx2 ω2 y2


T2 3 0 0 1 xyz R x Ry Rz yz xz xy

 
Td E 8C3 3C2 6S4 6σd
A1 1 1 1 1 1 x2 y2 z2
A2
E
1
2
1
1
1
2
1
0
1
0
     2z2 x2 y2 3 x2 y2 
    
 

T1 3 0 1 1 1 R x Ry Rz
T2 3 0 1 1 1 xyz yz xz xy

 
O E 8C3 3C42 6C4 6C2
A1 1 1 1 1 1 x2 y2 z2

        
A2 1 1 1 1 1
E 2 1 2 0 0 2z2 x2 y2 3 x2 y2

   
 

T1 3 0 1 1 1 xyz R x Ry Rz
T2 3 0 1 1 1 xz xy yz

 
Oh E 8C3 3C42 6C4 6C2 i 8S6 3σh 6S4 6σd
A1g 1 1 1 1 1 1 1 1 1 1 x2 y2 z2

       
A2g 1 1 1 1 1 1 1 1 1 1
Eg 2 1 2 0 0 2 1 2 0 0 2z2 x2 y2 3 x2 y2

   
 

T1g 3 0 1 1 1 3 0 1 1 1 R x Ry Rz
T2g 3 0 1 1 1 3 0 1 1 1 xz xy yz
A1u 1 1 1 1 1 1 1 1 1 1
A2u 1 1 1 1 1 1 1 1 1 1
Eu
T1u
T2u
2
3
3
1
0
0
2
1
1
0
1
1
0
1
1
2
3
3
1
0
0
2
1
1
0
1
1
0
1
1

xyz

Icosahedral
Ih η

  
 
1
E 12C5 12C25 20C3 15C2 i 12S310 12S10 20S6 15σ 2 5 1

Ag
T1g
T2g
1
3
3
1
η
η


1
η
η 

1
0
0
1
1
1
1
3
3
1
η
η


1
η
η 

1
0
0
1
1
1
   
R x Ry Rz
x2 y2 z2

 
Gg 4 1 1 1 0 4 1 1 1 0


   
1
Hg 5 0 0 1 1 5 0 0 1 1 12 2z2 x2 y2
1
x2 y2 xz xy yz 


2
Au 1 1 1 1 1 1 1 1 1 1
T1u 3 η  η  0 1 3 η  η  0 1 xyz
T2u 3 η  η  0 1 3 η  η  0 1
Gu 4 1 1 1 0 4 1 1 1 0
Hu 5 0 0 1 1 5 0 0 1 1

10
 

C∞v 2Cz α
 ∞σv

 
E
Σ
Linear
 A1 1 1
 1 z x2 y 2 ; z2
Σ
Π
∆
A2

 
E1
E2
1
2
2
1
2 cosα
2 cos2α








1
0
0
        
xy
Rz
R x Ry

x2
xz yz
y2 2xy 

Φ E3 2 2 cos3α

0








D∞h 2Cz α ∞σv 2Sz α ∞C2


E 
i 

Σg

  
A1g 1 1
 1 1 1
 1 x2 y 2 ; z2
Σg
Πg  
A2g
E1g
1
2
1
2 cosα




1
0
1
2
1
2 cos α




1
0      
Rz
R x Ry xz yz
∆g
Φg  
E2g
E3g
2
2
2 cos2α
2 cos3α






0
0
2
2
2 cos 2α
2 cos 3α




0
0
 x2 y2 2xy 

 





 



 



Σu
 A1u 1 1
 1 1 1
 1 z
Σu
Πu  
A2u
E1u
1
2
1
2 cosα




1
0
1
2
1
2 cos α




1
0  xy
∆u
Φu



 
E2u
E3u
2
2




2 cos2α
2 cos3α










0
0
2
2
2 cos 2α
2 cos 3α









0
0

Selected tables for descent in symmetry

 
  
    
  

C2v C2 Cs Cs D3h C3v C2v Cs Cs


E σxz E σyz σh σyz E σh E σv

A1 A

A

A


A1 A1 A1

A

A
A2 A

A

A A2

A2 B2




A A
B1 B

A

A E

E A1

B2

2A

A

A
B2 B A A A1

A2 A2

A

A
A2
E

A1
E A2
B1

B1




A
2A A

A
A


 
D∞h C2v O3 Oh Td

xyz xzy
Sg A1g A1

Σg A1 Pg T1g T1
Σg
 B1 Dg

Eg T2g E

T2
    
Πg A2 B2 Fg A2g T1g T2g A2 T1 T2
      
∆g A1 B1 Gg A1g Eg T1g T2g A1 E T1 T2

 






Σu B2 Su A1u A2
Σu A2 Pu T1u T2
  
Πu A1 B1 Du Eu T2u E T1
    
∆u A2 B2 Fu A2u T1u T2u A1 T2 T1
     

 
Gu A1u Eu T1u T2u A2 E T2 T1






11



Reduction of a representation For products of Ei with E j in the axial groups the rules
If Γ a1 Γ 1 

a2 Γ 2 



anΓ , then n

are complicated. If there is only one E representation,

   
apart from g u or labels, it should be considered as E1 .
1 We need the order n of the principal axis, which is usually
h∑
ak χ k R *χ R

obvious — e.g. n 5 for D5h — but for Dmd with m even,

 
R
n 2m (because Dmd has an S2m axis when m is even).
where χ R is the character of the operation R in the rep-
resentation Γ, χ k R is the character of the operation R in

the representation Γ k , and h is the number of elements in



a For Ei Ei :
(i) If E2i exists, then


the group.  
Ei  Ei A1 A2 E2i 

Projection operators (ii) Otherwise, if 4i n then

The projection operator for representation Γ k

is


  
Ei  Ei A1 A2 B1 B2
nk
h ∑
P k

χ k R *R

R (iii) Otherwise
The projected function P k f obtained by applying P k to  


any function f is either zero or a component of a basis for Ei Ei A1 A2 E 2i n


   

representation Γ k .

b For Ei  E j with i  j:

Direct Products (i) If Ei  j exists, then

Generally,
 

     
Ei Ej Ei j Ei j

 
   

Γ Γ Γ Γ
χ  

R χ Rχ 

R
(ii) If 2 i j n, then
and if the resulting representation is reducible it can be re-




duced in the usual way. Alternatively the following rules  
Ei  Ej Ei 

j 
B1 B2
can be applied.

Treat g u and symmetry separately. For groups with

(iii) Otherwise
an inversion centre,

 
 j



g g u u g and g u u Ei  Ej Ei 

j 
Ei


n 


   

For groups with a horizontal plane σh but no inversion cen-

If there is only one A representation, apart from g u or

tre, single and double primes, and , are used to denote labels, read A1 and A2 above as A; similarly for B.

symmetry and antisymmetry with respect to σh . Then
Examples
  and  

For E E in C4v : there is only one E representation, so



Direct products involving nondegenerate representa- treat it as E1 . Rule a(i) doesn’t apply, because E2 doesn’t
  
tions are easily worked out from the character table. The exist, but a(ii) applies, so E E A1 A2 B1 B2 . 

product of any A or B with any E is an E, and the product For E1g E2u in D5d , note first that g u u. Then we
 

of any A or B with any T is a T . need E1 E2, for which rule b(iii) applies, with n 5, so



In the cubic groups Td , O and Oh , the result is E1g E2u E1u E2u.




 


E E A1 A2 E



Antisymmetrized Squares


E  T1 E  T2 T1 T2 The antisymmetric component of E E or Ei Ei is al-  

   ways A2 . In the cubic groups, the antisymmetric part of

T1  T1 T2  T2 A1 E T1 T2
  
T1 T1 and T2 T2 is T1 .
 

T1  T2 A2 E T1 T2 

12
 No C∞v No C1
Yes
Linear? i? σ?
Yes D∞h Yes Cs
No No

Are there any Cn proper No

i?
rotation axes, with n ≥ 2? Yes Ci
Yes

Find the order n of the highest-order

proper rotation axis Cn.
No
Is there more than one such axis? nC2 ⊥ Cn?

Yes Yes No

Value of n?
nσv?
5 (6C5) 4 (3C4) 3 (4C3) 2 (3C2)
No Yes

Cnv
i?

Yes No
σ h?
Ih I
No Yes

i? σ h? Cnh

Yes No Yes No

i? σ? nσd? S2n Cn?

Yes No Yes No Yes No Yes No

Oh O Th Td T Dnh Dnd Dn S2n Cn

© A.J.S. 1991

13
 Space Groups
General Equivalent Positions (GEPs) and Special Equivalent Positions (SEPs)

Space group P21

GEPs:

2 @ x n y n zn   xn 1  y  z 
n n
2

SEPs:
None

Space group P21 /c

GEPs:

4 @ x n y n zn   xn 1  yn 1
 z  x 
n
1
n 2 yn 1  z    x  y  z 
n n n n
2 2 2

SEPs:


4 pairs:
  
 
1 1
2 @ 0 0 0 and 0
2 @ 0 0  and 
2 2

 0 0 and 
1
0 12 0

2

 0 and 
1 1 1 1
2@

2 2 2 2
1 1 1 1
2@ 2 2 2 0 2

Space group P21 21 21

GEPs:

4 @ x n y n zn   xn 1  yn 1
 z  
n
1
xn 1
 y  z    x 
n n
1
n yn 1  z
n
2 2 2 2 2 2

SEPs:
None

14
 Parameters for selected magnetic nuclei*

isotope natural abundance (%) spin, I

1 1
H 100 2
2
H 1.5 × 10–2 1
3 1
H 0 2
6
Li 7 1
7 3
Li 93 2
10
B 20 3
11 3
B 80 2
13 1
C 1 2
14
N 100 1
15 1
N 0.4 2
17
O 3.7 × 10–2 5
2
19 1
F 100 2
23 3
Na 100 2
27 5
Al 100 2
29 1
Si 5 2
31 1
P 100 2
51 7
V 100 2
57 1
Fe 2 2
77 1
Se 8 2
103 1
Rh 100 2
107 1
Ag 52 2
109 1
Ag 48 2
113 1
Cd 12 2
119 1
Sn 9 2
129 1
Xe 26 2
195 1
Pt 34 2
203 1
Tl 30 2
205 1
Tl 70 2
207 1
Pb 23 2

*The list is not exhaustive.

15
 O
H3 N
Amino acids O–
R H

Name Three-letter code Single-letter code Side chain, R =

Serine Ser S CH2 OH

Threonine Thr T CH(CH3 )OH

Cysteine Cys C CH2 SH

Methionine Met M CH2 CH2 SMe

Aspartic acid Asp D CH2 COO–

Asparagine Asn N CH2 CONH2

Glutamic acid Glu E CH2 CH2 COO–

Glutamine Gln Q CH2 CH2 CONH2

+
Lysine Lys K CH2 CH2 CH2 CH2 NH3
NH2
Arginine Arg R CH2 CH2 CH2 NH
NH2 +

Glycine Gly G H

Alanine Ala A Me

Leucine Leu L CH2 CHMe2

Isoleucine Ile I CH(Me)CH2 Me

Valine Val V CHMe2

H
CH2 N
Histidine His H
N
CH2

Phenylalanine Phe F

CH2

Tyrosine Tyr Y
OH

CH2
Tryptophan Trp W
N
H

H H

Proline* Pro P N COO–

*For proline the complete structure of the amino acid is shown.

16
 Nucleotide bases

Name Abbreviation Structure

O

N NH
Guanine G
N N NH2

NH2
N N
Adenine A
N N

NH2

N
Cytosine C
N O

O
Me
NH
Thymine T
N O

NH
Uracil U
N O

17