Vibrational Frequencies calculated at TPSSh/cc-pVDZ
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 |
3179 |
3091 |
1.06 |
|
|
|
2 |
A1 |
3060 |
2976 |
3.44 |
|
|
|
3 |
A1 |
1446 |
1407 |
2.65 |
|
|
|
4 |
A1 |
1318 |
1282 |
8.89 |
|
|
|
5 |
A1 |
1096 |
1066 |
152.82 |
|
|
|
6 |
A1 |
985 |
957 |
0.29 |
|
|
|
7 |
A1 |
638 |
620 |
11.93 |
|
|
|
8 |
A1 |
443 |
431 |
22.57 |
|
|
|
9 |
A1 |
250 |
243 |
1.97 |
|
|
|
10 |
A2 |
3180 |
3092 |
0.00 |
|
|
|
11 |
A2 |
1437 |
1397 |
0.00 |
|
|
|
12 |
A2 |
902 |
877 |
0.00 |
|
|
|
13 |
A2 |
264 |
257 |
0.00 |
|
|
|
14 |
A2 |
171 |
166 |
0.00 |
|
|
|
15 |
B1 |
3183 |
3095 |
3.83 |
|
|
|
16 |
B1 |
1453 |
1412 |
8.48 |
|
|
|
17 |
B1 |
1283 |
1247 |
194.79 |
|
|
|
18 |
B1 |
961 |
935 |
0.16 |
|
|
|
19 |
B1 |
324 |
315 |
0.78 |
|
|
|
20 |
B1 |
199 |
193 |
0.56 |
|
|
|
21 |
B2 |
3178 |
3090 |
0.45 |
|
|
|
22 |
B2 |
3058 |
2973 |
0.55 |
|
|
|
23 |
B2 |
1437 |
1397 |
6.82 |
|
|
|
24 |
B2 |
1300 |
1264 |
4.18 |
|
|
|
25 |
B2 |
919 |
893 |
57.72 |
|
|
|
26 |
B2 |
700 |
681 |
54.27 |
|
|
|
27 |
B2 |
415 |
404 |
33.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18387.2 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 17879.7 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 TPSSh/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.734 |
|
|
|
2 |
O |
-0.463 |
|
|
|
3 |
O |
-0.463 |
|
|
|
4 |
C |
-0.155 |
|
|
|
5 |
C |
-0.155 |
|
|
|
6 |
H |
0.097 |
|
|
|
7 |
H |
0.097 |
|
|
|
8 |
H |
0.077 |
|
|
|
9 |
H |
0.077 |
|
|
|
10 |
H |
0.077 |
|
|
|
11 |
H |
0.077 |
|
|
|
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 |
-4.394 |
4.394 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.644 |
0.000 |
0.000 |
y |
0.000 |
7.361 |
0.000 |
z |
0.000 |
0.000 |
6.643 |
<r2> (average value of r
2) Å
2
<r2> |
130.737 |
(<r2>)1/2 |
11.434 |