Vibrational Frequencies calculated at PBEPBE/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 |
A |
3600 |
3579 |
30.14 |
|
|
|
2 |
A |
1111 |
1105 |
156.98 |
|
|
|
3 |
A |
1099 |
1092 |
54.77 |
|
|
|
4 |
A |
720 |
716 |
92.30 |
|
|
|
5 |
A |
462 |
460 |
31.76 |
|
|
|
6 |
A |
384 |
381 |
17.49 |
|
|
|
7 |
A |
316 |
314 |
3.17 |
|
|
|
8 |
A |
207 |
206 |
86.69 |
|
|
|
9 |
B |
3597 |
3576 |
144.95 |
|
|
|
10 |
B |
1360 |
1352 |
207.58 |
|
|
|
11 |
B |
1108 |
1101 |
81.34 |
|
|
|
12 |
B |
786 |
781 |
289.74 |
|
|
|
13 |
B |
474 |
471 |
15.91 |
|
|
|
14 |
B |
426 |
424 |
46.98 |
|
|
|
15 |
B |
289 |
287 |
44.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7968.9 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 7922.7 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.914 |
|
|
|
2 |
O |
-0.369 |
|
|
|
3 |
O |
-0.369 |
|
|
|
4 |
O |
-0.277 |
|
|
|
5 |
O |
-0.277 |
|
|
|
6 |
H |
0.189 |
|
|
|
7 |
H |
0.189 |
|
|
|
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 |
-2.594 |
2.594 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.154 |
5.183 |
0.000 |
y |
5.183 |
-35.731 |
0.000 |
z |
0.000 |
0.000 |
-34.400 |
|
Traceless |
| x | y | z |
x |
2.911 |
5.183 |
0.000 |
y |
5.183 |
-2.454 |
0.000 |
z |
0.000 |
0.000 |
-0.457 |
|
Polar |
3z2-r2 | -0.914 |
x2-y2 | 3.576 |
xy | 5.183 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.229 |
0.351 |
0.000 |
y |
0.351 |
4.929 |
0.000 |
z |
0.000 |
0.000 |
4.136 |
<r2> (average value of r
2) Å
2
<r2> |
108.294 |
(<r2>)1/2 |
10.406 |