Vibrational Frequencies calculated at B3PW91/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3145 |
3024 |
3.18 |
|
|
|
2 |
A |
3144 |
3023 |
10.24 |
|
|
|
3 |
A |
3124 |
3004 |
15.46 |
|
|
|
4 |
A |
3122 |
3002 |
23.11 |
|
|
|
5 |
A |
3043 |
2927 |
60.52 |
|
|
|
6 |
A |
3040 |
2924 |
12.74 |
|
|
|
7 |
A |
1502 |
1444 |
3.12 |
|
|
|
8 |
A |
1496 |
1438 |
9.33 |
|
|
|
9 |
A |
1493 |
1435 |
15.98 |
|
|
|
10 |
A |
1485 |
1428 |
3.71 |
|
|
|
11 |
A |
1454 |
1398 |
2.77 |
|
|
|
12 |
A |
1445 |
1389 |
0.20 |
|
|
|
13 |
A |
1212 |
1165 |
129.31 |
|
|
|
14 |
A |
1182 |
1137 |
0.88 |
|
|
|
15 |
A |
1181 |
1136 |
0.43 |
|
|
|
16 |
A |
1164 |
1120 |
0.49 |
|
|
|
17 |
A |
1163 |
1119 |
2.28 |
|
|
|
18 |
A |
1035 |
995 |
189.76 |
|
|
|
19 |
A |
1003 |
965 |
155.61 |
|
|
|
20 |
A |
694 |
667 |
84.63 |
|
|
|
21 |
A |
673 |
647 |
261.02 |
|
|
|
22 |
A |
606 |
583 |
11.26 |
|
|
|
23 |
A |
481 |
463 |
0.25 |
|
|
|
24 |
A |
353 |
340 |
8.06 |
|
|
|
25 |
A |
282 |
271 |
12.76 |
|
|
|
26 |
A |
276 |
265 |
11.69 |
|
|
|
27 |
A |
157 |
151 |
0.61 |
|
|
|
28 |
A |
118 |
113 |
0.07 |
|
|
|
29 |
A |
98 |
95 |
2.94 |
|
|
|
30 |
A |
45 |
43 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19607.4 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 18854.5 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.721 |
|
|
|
2 |
O |
-0.473 |
|
|
|
3 |
O |
-0.319 |
|
|
|
4 |
O |
-0.318 |
|
|
|
5 |
C |
-0.090 |
|
|
|
6 |
C |
-0.090 |
|
|
|
7 |
H |
0.109 |
|
|
|
8 |
H |
0.109 |
|
|
|
9 |
H |
0.079 |
|
|
|
10 |
H |
0.096 |
|
|
|
11 |
H |
0.096 |
|
|
|
12 |
H |
0.079 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.003 |
2.346 |
0.290 |
2.364 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.013 |
-0.007 |
-0.003 |
y |
-0.007 |
-40.490 |
3.176 |
z |
-0.003 |
3.176 |
-46.249 |
|
Traceless |
| x | y | z |
x |
5.357 |
-0.007 |
-0.003 |
y |
-0.007 |
1.640 |
3.176 |
z |
-0.003 |
3.176 |
-6.997 |
|
Polar |
3z2-r2 | -13.995 |
x2-y2 | 2.478 |
xy | -0.007 |
xz | -0.003 |
yz | 3.176 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
182.735 |
(<r2>)1/2 |
13.518 |