Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
| 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' |
1197 |
1157 |
172.03 |
23.55 |
0.44 |
0.61 |
| 2 |
A' |
687 |
664 |
51.04 |
33.16 |
0.13 |
0.24 |
| 3 |
A' |
382 |
370 |
7.21 |
5.32 |
0.47 |
0.64 |
Unscaled Zero Point Vibrational Energy (zpe) 1132.9 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 1095.5 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 B3LYP/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.284 |
|
|
|
| 2 |
S |
0.361 |
|
|
|
| 3 |
S |
-0.078 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.514 |
0.118 |
0.000 |
1.519 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-34.531 |
-0.758 |
0.000 |
| y |
-0.758 |
-30.048 |
0.000 |
| z |
0.000 |
0.000 |
-29.298 |
|
| Traceless |
| | x | y | z |
| x |
-4.858 |
-0.758 |
0.000 |
| y |
-0.758 |
1.867 |
0.000 |
| z |
0.000 |
0.000 |
2.992 |
|
| Polar |
| 3z2-r2 | 5.983 |
| x2-y2 | -4.483 |
| xy | -0.758 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
7.044 |
2.112 |
0.000 |
| y |
2.112 |
8.059 |
0.000 |
| z |
0.000 |
0.000 |
4.457 |
<r2> (average value of r
2) Å
2
| <r2> |
76.003 |
| (<r2>)1/2 |
8.718 |