Vibrational Frequencies calculated at PBE1PBE/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 |
974 |
936 |
0.00 |
|
|
|
2 |
Ag |
662 |
636 |
0.00 |
|
|
|
3 |
B1u |
700 |
673 |
1.66 |
|
|
|
4 |
B2u |
840 |
808 |
40.89 |
|
|
|
5 |
B3g |
970 |
932 |
0.00 |
|
|
|
6 |
B3u |
490 |
471 |
21.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2318.0 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 2227.6 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.378 |
|
|
|
2 |
S |
0.378 |
|
|
|
3 |
N |
-0.378 |
|
|
|
4 |
N |
-0.378 |
|
|
|
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 |
-36.055 |
0.000 |
0.000 |
y |
0.000 |
-40.417 |
0.000 |
z |
0.000 |
0.000 |
-31.280 |
|
Traceless |
| x | y | z |
x |
-0.206 |
0.000 |
0.000 |
y |
0.000 |
-6.749 |
0.000 |
z |
0.000 |
0.000 |
6.956 |
|
Polar |
3z2-r2 | 13.912 |
x2-y2 | 4.362 |
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 |
3.812 |
0.000 |
0.000 |
y |
0.000 |
6.238 |
0.000 |
z |
0.000 |
0.000 |
8.481 |
<r2> (average value of r
2) Å
2
<r2> |
84.047 |
(<r2>)1/2 |
9.168 |