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 |
A1 |
3168 |
3047 |
0.58 |
|
|
|
2 |
A1 |
3066 |
2948 |
1.44 |
|
|
|
3 |
A1 |
1451 |
1395 |
3.22 |
|
|
|
4 |
A1 |
1337 |
1286 |
22.23 |
|
|
|
5 |
A1 |
1162 |
1117 |
153.40 |
|
|
|
6 |
A1 |
1002 |
964 |
1.70 |
|
|
|
7 |
A1 |
673 |
647 |
12.23 |
|
|
|
8 |
A1 |
481 |
463 |
23.04 |
|
|
|
9 |
A1 |
265 |
255 |
2.68 |
|
|
|
10 |
A2 |
3173 |
3052 |
0.00 |
|
|
|
11 |
A2 |
1440 |
1385 |
0.00 |
|
|
|
12 |
A2 |
924 |
889 |
0.00 |
|
|
|
13 |
A2 |
289 |
278 |
0.00 |
|
|
|
14 |
A2 |
177 |
170 |
0.00 |
|
|
|
15 |
B1 |
3178 |
3055 |
1.65 |
|
|
|
16 |
B1 |
1457 |
1402 |
5.41 |
|
|
|
17 |
B1 |
1351 |
1299 |
229.17 |
|
|
|
18 |
B1 |
982 |
944 |
1.19 |
|
|
|
19 |
B1 |
350 |
337 |
0.28 |
|
|
|
20 |
B1 |
209 |
201 |
0.50 |
|
|
|
21 |
B2 |
3167 |
3046 |
0.77 |
|
|
|
22 |
B2 |
3063 |
2946 |
0.15 |
|
|
|
23 |
B2 |
1440 |
1385 |
6.01 |
|
|
|
24 |
B2 |
1320 |
1270 |
15.30 |
|
|
|
25 |
B2 |
937 |
901 |
73.29 |
|
|
|
26 |
B2 |
734 |
706 |
44.03 |
|
|
|
27 |
B2 |
447 |
430 |
33.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18620.7 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 17905.7 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 |
0.784 |
|
|
|
2 |
O |
-0.459 |
|
|
|
3 |
O |
-0.459 |
|
|
|
4 |
C |
-0.280 |
|
|
|
5 |
C |
-0.280 |
|
|
|
6 |
H |
0.127 |
|
|
|
7 |
H |
0.127 |
|
|
|
8 |
H |
0.110 |
|
|
|
9 |
H |
0.110 |
|
|
|
10 |
H |
0.110 |
|
|
|
11 |
H |
0.110 |
|
|
|
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 |
-4.533 |
4.533 |
CHELPG |
0.000 |
0.000 |
0.000 |
0.000 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.670 |
0.000 |
0.000 |
y |
0.000 |
-31.465 |
0.000 |
z |
0.000 |
0.000 |
-38.016 |
|
Traceless |
| x | y | z |
x |
-7.930 |
0.000 |
0.000 |
y |
0.000 |
8.879 |
0.000 |
z |
0.000 |
0.000 |
-0.949 |
|
Polar |
3z2-r2 | -1.898 |
x2-y2 | -11.206 |
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 |
6.970 |
0.000 |
0.000 |
y |
0.000 |
7.807 |
0.000 |
z |
0.000 |
0.000 |
7.148 |
<r2> (average value of r
2) Å
2
<r2> |
127.356 |
(<r2>)1/2 |
11.285 |