Vibrational Frequencies calculated at PBEPBE/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3016 |
2756 |
594.13 |
|
|
|
2 |
A1 |
1612 |
1472 |
95.66 |
|
|
|
3 |
A1 |
682 |
623 |
40.85 |
|
|
|
4 |
E |
2885 |
2636 |
127.23 |
|
|
|
4 |
E |
2885 |
2636 |
127.23 |
|
|
|
5 |
E |
1729 |
1580 |
0.19 |
|
|
|
5 |
E |
1729 |
1580 |
0.19 |
|
|
|
6 |
E |
944 |
862 |
80.39 |
|
|
|
6 |
E |
944 |
862 |
80.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8212.4 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 7502.8 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.339 |
|
|
|
2 |
S |
-0.257 |
|
|
|
3 |
H |
0.198 |
|
|
|
4 |
H |
0.198 |
|
|
|
5 |
H |
0.198 |
|
|
|
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 |
-4.892 |
4.892 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.122 |
0.000 |
0.000 |
y |
0.000 |
-17.122 |
0.000 |
z |
0.000 |
0.000 |
-12.540 |
|
Traceless |
| x | y | z |
x |
-2.291 |
0.000 |
0.000 |
y |
0.000 |
-2.291 |
0.000 |
z |
0.000 |
0.000 |
4.582 |
|
Polar |
3z2-r2 | 9.163 |
x2-y2 | 0.000 |
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 |
1.065 |
0.000 |
0.000 |
y |
0.000 |
1.065 |
0.000 |
z |
0.000 |
0.000 |
3.604 |
<r2> (average value of r
2) Å
2
<r2> |
35.816 |
(<r2>)1/2 |
5.985 |