Vibrational Frequencies calculated at TPSSh/aug-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 |
925 |
893 |
0.00 |
|
|
|
| 2 |
Ag |
628 |
606 |
0.00 |
|
|
|
| 3 |
B1u |
670 |
646 |
0.78 |
|
|
|
| 4 |
B2u |
792 |
765 |
32.83 |
|
|
|
| 5 |
B3g |
929 |
897 |
0.00 |
|
|
|
| 6 |
B3u |
470 |
454 |
16.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2207.3 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 2130.5 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 TPSSh/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.634 |
|
|
|
| 2 |
S |
0.634 |
|
|
|
| 3 |
N |
-0.634 |
|
|
|
| 4 |
N |
-0.634 |
|
|
|
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.134 |
0.000 |
0.000 |
| y |
0.000 |
7.325 |
0.000 |
| z |
0.000 |
0.000 |
9.367 |
<r2> (average value of r
2) Å
2
| <r2> |
85.458 |
| (<r2>)1/2 |
9.244 |