Vibrational Frequencies calculated at PBE1PBE/cc-pCVTZ
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 |
983 |
983 |
0.00 |
|
|
|
2 |
Ag |
667 |
667 |
0.00 |
|
|
|
3 |
B1u |
696 |
696 |
0.94 |
|
|
|
4 |
B2u |
855 |
855 |
43.78 |
|
|
|
5 |
B3g |
971 |
971 |
0.00 |
|
|
|
6 |
B3u |
498 |
498 |
21.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2334.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2334.6 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 PBE1PBE/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.363 |
|
|
|
2 |
S |
0.363 |
|
|
|
3 |
N |
-0.363 |
|
|
|
4 |
N |
-0.363 |
|
|
|
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 |
-35.948 |
0.000 |
0.000 |
y |
0.000 |
-40.288 |
0.000 |
z |
0.000 |
0.000 |
-31.300 |
|
Traceless |
| x | y | z |
x |
-0.154 |
0.000 |
0.000 |
y |
0.000 |
-6.664 |
0.000 |
z |
0.000 |
0.000 |
6.818 |
|
Polar |
3z2-r2 | 13.636 |
x2-y2 | 4.340 |
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 |
3.896 |
0.000 |
0.000 |
y |
0.000 |
6.184 |
0.000 |
z |
0.000 |
0.000 |
8.460 |
<r2> (average value of r
2) Å
2
<r2> |
83.274 |
(<r2>)1/2 |
9.125 |