Vibrational Frequencies calculated at B3PW91/cc-pVTZ
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 |
953 |
917 |
0.00 |
|
|
|
2 |
Ag |
652 |
627 |
0.00 |
|
|
|
3 |
B1u |
684 |
657 |
1.45 |
|
|
|
4 |
B2u |
815 |
784 |
38.27 |
|
|
|
5 |
B3g |
950 |
914 |
0.00 |
|
|
|
6 |
B3u |
483 |
465 |
21.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2268.6 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 2181.5 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.390 |
|
|
|
2 |
S |
0.390 |
|
|
|
3 |
N |
-0.390 |
|
|
|
4 |
N |
-0.390 |
|
|
|
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 |
-36.004 |
0.000 |
0.000 |
y |
0.000 |
-40.425 |
0.000 |
z |
0.000 |
0.000 |
-31.173 |
|
Traceless |
| x | y | z |
x |
-0.205 |
0.000 |
0.000 |
y |
0.000 |
-6.836 |
0.000 |
z |
0.000 |
0.000 |
7.041 |
|
Polar |
3z2-r2 | 14.083 |
x2-y2 | 4.421 |
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 |
3.820 |
0.000 |
0.000 |
y |
0.000 |
6.294 |
0.000 |
z |
0.000 |
0.000 |
8.525 |
<r2> (average value of r
2) Å
2
<r2> |
84.504 |
(<r2>)1/2 |
9.193 |