Vibrational Frequencies calculated at B3PW91/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 |
Ag |
940 |
907 |
0.00 |
|
|
|
| 2 |
Ag |
642 |
619 |
0.00 |
|
|
|
| 3 |
B1u |
678 |
654 |
3.92 |
|
|
|
| 4 |
B2u |
790 |
762 |
35.85 |
|
|
|
| 5 |
B3g |
942 |
908 |
0.00 |
|
|
|
| 6 |
B3u |
461 |
445 |
23.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2226.5 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 2147.0 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 B3PW91/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.327 |
|
|
|
| 2 |
S |
0.327 |
|
|
|
| 3 |
N |
-0.327 |
|
|
|
| 4 |
N |
-0.327 |
|
|
|
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 |
0.000 |
0.000 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-36.270 |
0.000 |
0.000 |
| y |
0.000 |
-41.655 |
0.000 |
| z |
0.000 |
0.000 |
-31.181 |
|
| Traceless |
| | x | y | z |
| x |
0.148 |
0.000 |
0.000 |
| y |
0.000 |
-7.930 |
0.000 |
| z |
0.000 |
0.000 |
7.781 |
|
| Polar |
| 3z2-r2 | 15.563 |
| x2-y2 | 5.385 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.364 |
0.000 |
0.000 |
| y |
0.000 |
6.443 |
0.000 |
| z |
0.000 |
0.000 |
8.315 |
<r2> (average value of r
2) Å
2
| <r2> |
86.193 |
| (<r2>)1/2 |
9.284 |