Vibrational Frequencies calculated at HF/6-31+G**
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' |
4004 |
3620 |
586.11 |
|
|
|
2 |
A' |
2235 |
2021 |
1227.61 |
|
|
|
3 |
A' |
887 |
802 |
38.30 |
|
|
|
4 |
A' |
541 |
489 |
52.88 |
|
|
|
5 |
A' |
340 |
308 |
539.78 |
|
|
|
6 |
A" |
519 |
470 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4262.8 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 3854.4 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.504 |
|
|
|
2 |
C |
0.251 |
|
|
|
3 |
S |
-0.124 |
|
|
|
4 |
H |
0.376 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.114 |
2.792 |
0.000 |
3.006 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.370 |
2.969 |
0.000 |
y |
2.969 |
-18.809 |
0.000 |
z |
0.000 |
0.000 |
-25.942 |
|
Traceless |
| x | y | z |
x |
-2.994 |
2.969 |
0.000 |
y |
2.969 |
6.847 |
0.000 |
z |
0.000 |
0.000 |
-3.853 |
|
Polar |
3z2-r2 | -7.706 |
x2-y2 | -6.561 |
xy | 2.969 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.898 |
-0.237 |
0.000 |
y |
-0.237 |
9.174 |
0.000 |
z |
0.000 |
0.000 |
2.857 |
<r2> (average value of r
2) Å
2
<r2> |
60.847 |
(<r2>)1/2 |
7.800 |