Vibrational Frequencies calculated at B97D3/TZVP
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 |
3677 |
3624 |
49.08 |
|
|
|
2 |
A |
1131 |
1115 |
0.02 |
|
|
|
3 |
A |
1113 |
1097 |
222.40 |
|
|
|
4 |
A |
707 |
696 |
123.24 |
|
|
|
5 |
A |
476 |
469 |
37.95 |
|
|
|
6 |
A |
403 |
397 |
27.31 |
|
|
|
7 |
A |
342 |
338 |
8.44 |
|
|
|
8 |
A |
242 |
239 |
69.10 |
|
|
|
9 |
B |
3673 |
3620 |
134.67 |
|
|
|
10 |
B |
1371 |
1351 |
255.31 |
|
|
|
11 |
B |
1131 |
1115 |
85.40 |
|
|
|
12 |
B |
762 |
751 |
322.40 |
|
|
|
13 |
B |
486 |
479 |
10.87 |
|
|
|
14 |
B |
445 |
438 |
44.77 |
|
|
|
15 |
B |
302 |
298 |
68.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8130.4 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 8013.4 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 B97D3/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.691 |
|
|
|
2 |
O |
-0.312 |
|
|
|
3 |
O |
-0.312 |
|
|
|
4 |
O |
-0.339 |
|
|
|
5 |
O |
-0.339 |
|
|
|
6 |
H |
0.306 |
|
|
|
7 |
H |
0.306 |
|
|
|
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 |
-2.990 |
2.990 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.468 |
-5.345 |
0.000 |
y |
-5.345 |
-37.067 |
0.000 |
z |
0.000 |
0.000 |
-34.468 |
|
Traceless |
| x | y | z |
x |
2.299 |
-5.345 |
0.000 |
y |
-5.345 |
-3.099 |
0.000 |
z |
0.000 |
0.000 |
0.800 |
|
Polar |
3z2-r2 | 1.599 |
x2-y2 | 3.599 |
xy | -5.345 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.740 |
-0.221 |
0.000 |
y |
-0.221 |
5.489 |
0.000 |
z |
0.000 |
0.000 |
4.800 |
<r2> (average value of r
2) Å
2
<r2> |
107.677 |
(<r2>)1/2 |
10.377 |