Vibrational Frequencies calculated at PBEPBEultrafine/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 |
870 |
860 |
0.00 |
|
|
|
| 2 |
Ag |
594 |
587 |
0.00 |
|
|
|
| 3 |
B1u |
642 |
635 |
1.54 |
|
|
|
| 4 |
B2u |
724 |
716 |
21.26 |
|
|
|
| 5 |
B3g |
885 |
875 |
0.00 |
|
|
|
| 6 |
B3u |
435 |
430 |
19.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2074.7 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 2051.0 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 PBEPBEultrafine/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.304 |
|
|
|
| 2 |
S |
0.304 |
|
|
|
| 3 |
N |
-0.304 |
|
|
|
| 4 |
N |
-0.304 |
|
|
|
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 |
-36.537 |
0.000 |
0.000 |
| y |
0.000 |
-41.598 |
0.000 |
| z |
0.000 |
0.000 |
-31.545 |
|
| Traceless |
| | x | y | z |
| x |
0.034 |
0.000 |
0.000 |
| y |
0.000 |
-7.556 |
0.000 |
| z |
0.000 |
0.000 |
7.522 |
|
| Polar |
| 3z2-r2 | 15.045 |
| x2-y2 | 5.060 |
| 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 |
3.405 |
0.000 |
0.000 |
| y |
0.000 |
6.665 |
0.000 |
| z |
0.000 |
0.000 |
8.491 |
<r2> (average value of r
2) Å
2
| <r2> |
88.061 |
| (<r2>)1/2 |
9.384 |