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 |
2881 |
2600 |
5.81 |
|
|
|
2 |
A |
1005 |
907 |
3.34 |
|
|
|
3 |
A |
569 |
513 |
0.00 |
|
|
|
4 |
A |
456 |
412 |
20.50 |
|
|
|
5 |
B |
2882 |
2601 |
9.45 |
|
|
|
6 |
B |
1007 |
909 |
14.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4399.8 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 3971.2 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.074 |
|
|
|
2 |
S |
-0.074 |
|
|
|
3 |
H |
0.074 |
|
|
|
4 |
H |
0.074 |
|
|
|
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 |
1.549 |
1.549 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.295 |
2.595 |
0.000 |
y |
2.595 |
-27.015 |
0.000 |
z |
0.000 |
0.000 |
-27.473 |
|
Traceless |
| x | y | z |
x |
-0.050 |
2.595 |
0.000 |
y |
2.595 |
0.369 |
0.000 |
z |
0.000 |
0.000 |
-0.318 |
|
Polar |
3z2-r2 | -0.636 |
x2-y2 | -0.279 |
xy | 2.595 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.499 |
0.517 |
0.000 |
y |
0.517 |
6.484 |
0.000 |
z |
0.000 |
0.000 |
3.453 |
<r2> (average value of r
2) Å
2
<r2> |
57.501 |
(<r2>)1/2 |
7.583 |