Vibrational Frequencies calculated at HF/6-31G
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' |
2688 |
2427 |
4.54 |
|
|
|
2 |
A' |
2506 |
2263 |
8.81 |
|
|
|
3 |
A' |
1063 |
960 |
24.11 |
|
|
|
4 |
A' |
683 |
617 |
10.66 |
|
|
|
5 |
A' |
386 |
348 |
5.55 |
|
|
|
6 |
A" |
431 |
389 |
2.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3878.1 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 3501.5 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.355 |
|
|
|
2 |
C |
-0.144 |
|
|
|
3 |
N |
-0.309 |
|
|
|
4 |
H |
0.099 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.382 |
-3.149 |
0.000 |
3.438 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.733 |
-2.276 |
0.000 |
y |
-2.276 |
-30.123 |
0.000 |
z |
0.000 |
0.000 |
-25.903 |
|
Traceless |
| x | y | z |
x |
5.280 |
-2.276 |
0.000 |
y |
-2.276 |
-5.805 |
0.000 |
z |
0.000 |
0.000 |
0.526 |
|
Polar |
3z2-r2 | 1.051 |
x2-y2 | 7.390 |
xy | -2.276 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.153 |
-0.364 |
0.000 |
y |
-0.364 |
6.208 |
0.000 |
z |
0.000 |
0.000 |
2.149 |
<r2> (average value of r
2) Å
2
<r2> |
64.137 |
(<r2>)1/2 |
8.009 |