Vibrational Frequencies calculated at B2PLYP/6-31G
| 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' |
3566 |
3566 |
56.52 |
135.86 |
0.29 |
0.46 |
| 2 |
A' |
1171 |
1171 |
54.41 |
13.46 |
0.62 |
0.77 |
| 3 |
A' |
752 |
752 |
30.21 |
20.20 |
0.34 |
0.50 |
Unscaled Zero Point Vibrational Energy (zpe) 2743.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2743.9 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 B2PLYP/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.220 |
|
|
|
| 2 |
O |
-0.625 |
|
|
|
| 3 |
H |
0.405 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-2.021 |
0.223 |
0.000 |
2.034 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-18.917 |
-3.146 |
-0.001 |
| y |
-3.146 |
-17.425 |
0.003 |
| z |
-0.001 |
0.003 |
-18.552 |
|
| Traceless |
| | x | y | z |
| x |
-0.928 |
-3.146 |
-0.001 |
| y |
-3.146 |
1.309 |
0.003 |
| z |
-0.001 |
0.003 |
-0.381 |
|
| Polar |
| 3z2-r2 | -0.762 |
| x2-y2 | -1.491 |
| xy | -3.146 |
| xz | -0.001 |
| yz | 0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.580 |
-0.371 |
-0.000 |
| y |
-0.371 |
4.300 |
0.000 |
| z |
-0.000 |
0.000 |
1.305 |
<r2> (average value of r
2) Å
2
| <r2> |
31.137 |
| (<r2>)1/2 |
5.580 |