Vibrational Frequencies calculated at HF/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 |
A' |
4032 |
3664 |
757.81 |
|
|
|
2 |
A' |
2282 |
2073 |
1137.75 |
|
|
|
3 |
A' |
862 |
784 |
56.40 |
|
|
|
4 |
A' |
541 |
492 |
4.52 |
|
|
|
5 |
A' |
188 |
171 |
425.61 |
|
|
|
6 |
A" |
534 |
486 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4219.9 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3834.2 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 HF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.318 |
|
|
|
2 |
C |
0.238 |
|
|
|
3 |
S |
-0.220 |
|
|
|
4 |
H |
0.299 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.757 |
3.332 |
0.000 |
3.417 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.490 |
2.038 |
0.000 |
y |
2.038 |
-17.363 |
0.000 |
z |
0.000 |
0.000 |
-25.740 |
|
Traceless |
| x | y | z |
x |
-3.938 |
2.038 |
0.000 |
y |
2.038 |
8.252 |
0.000 |
z |
0.000 |
0.000 |
-4.313 |
|
Polar |
3z2-r2 | -8.627 |
x2-y2 | -8.127 |
xy | 2.038 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.637 |
-0.155 |
0.000 |
y |
-0.155 |
8.790 |
0.000 |
z |
0.000 |
0.000 |
2.592 |
<r2> (average value of r
2) Å
2
<r2> |
60.680 |
(<r2>)1/2 |
7.790 |