Vibrational Frequencies calculated at B3PW91/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3162 |
3034 |
7.94 |
|
|
|
2 |
A1 |
1525 |
1463 |
3.35 |
|
|
|
3 |
A1 |
1127 |
1081 |
0.02 |
|
|
|
4 |
A1 |
1066 |
1022 |
6.53 |
|
|
|
5 |
A1 |
624 |
598 |
21.33 |
|
|
|
6 |
A2 |
3244 |
3112 |
0.00 |
|
|
|
7 |
A2 |
1212 |
1163 |
0.00 |
|
|
|
8 |
A2 |
904 |
867 |
0.00 |
|
|
|
9 |
B1 |
3261 |
3129 |
3.01 |
|
|
|
10 |
B1 |
979 |
940 |
5.93 |
|
|
|
11 |
B1 |
869 |
833 |
2.38 |
|
|
|
12 |
B2 |
3159 |
3031 |
7.78 |
|
|
|
13 |
B2 |
1510 |
1448 |
3.69 |
|
|
|
14 |
B2 |
1121 |
1076 |
46.20 |
|
|
|
15 |
B2 |
677 |
650 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12219.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11723.4 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.089 |
|
|
|
2 |
C |
-0.564 |
|
|
|
3 |
C |
-0.564 |
|
|
|
4 |
H |
0.259 |
|
|
|
5 |
H |
0.259 |
|
|
|
6 |
H |
0.259 |
|
|
|
7 |
H |
0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.012 |
2.012 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.051 |
0.000 |
0.000 |
y |
0.000 |
-24.243 |
0.000 |
z |
0.000 |
0.000 |
-26.318 |
|
Traceless |
| x | y | z |
x |
-0.771 |
0.000 |
0.000 |
y |
0.000 |
1.941 |
0.000 |
z |
0.000 |
0.000 |
-1.170 |
|
Polar |
3z2-r2 | -2.341 |
x2-y2 | -1.808 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.701 |
0.000 |
0.000 |
y |
0.000 |
4.649 |
0.000 |
z |
0.000 |
0.000 |
5.989 |
<r2> (average value of r
2) Å
2
<r2> |
56.854 |
(<r2>)1/2 |
7.540 |