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 |
A1 |
517 |
467 |
0.00 |
|
|
|
2 |
A1 |
238 |
215 |
0.00 |
|
|
|
3 |
B1 |
542 |
490 |
0.00 |
|
|
|
4 |
B2 |
283 |
256 |
8.81 |
|
|
|
5 |
E1 |
516 |
466 |
0.03 |
|
|
|
5 |
E1 |
516 |
466 |
0.03 |
|
|
|
6 |
E1 |
212 |
192 |
2.84 |
|
|
|
6 |
E1 |
212 |
192 |
2.84 |
|
|
|
7 |
E2 |
540 |
489 |
0.00 |
|
|
|
7 |
E2 |
540 |
489 |
0.00 |
|
|
|
8 |
E2 |
172 |
156 |
0.00 |
|
|
|
8 |
E2 |
172 |
156 |
0.00 |
|
|
|
9 |
E2 |
70 |
63 |
0.00 |
|
|
|
9 |
E2 |
70 |
63 |
0.00 |
|
|
|
10 |
E3 |
544 |
492 |
0.00 |
|
|
|
10 |
E3 |
544 |
492 |
0.00 |
|
|
|
11 |
E3 |
270 |
244 |
0.00 |
|
|
|
11 |
E3 |
270 |
244 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3113.0 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 2814.8 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.000 |
|
|
|
2 |
S |
0.000 |
|
|
|
3 |
S |
0.000 |
|
|
|
4 |
S |
0.000 |
|
|
|
5 |
S |
0.000 |
|
|
|
6 |
S |
0.000 |
|
|
|
7 |
S |
0.000 |
|
|
|
8 |
S |
0.000 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
0.157 |
0.000 |
0.000 |
y |
0.000 |
0.157 |
0.000 |
z |
0.000 |
0.000 |
-0.315 |
|
Traceless |
| x | y | z |
x |
0.236 |
0.000 |
0.000 |
y |
0.000 |
0.236 |
0.000 |
z |
0.000 |
0.000 |
-0.472 |
|
Polar |
3z2-r2 | -0.944 |
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 |
24.478 |
0.000 |
0.000 |
y |
0.000 |
24.478 |
0.000 |
z |
0.000 |
0.000 |
14.100 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |