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 |
A1 |
1479 |
1328 |
317.96 |
|
|
|
| 2 |
A1 |
894 |
804 |
49.62 |
|
|
|
| 3 |
A1 |
695 |
624 |
2.50 |
|
|
|
| 4 |
A1 |
609 |
547 |
43.03 |
|
|
|
| 5 |
A1 |
202 |
181 |
0.05 |
|
|
|
| 6 |
A2 |
596 |
535 |
0.00 |
|
|
|
| 7 |
B1 |
1052 |
945 |
294.67 |
|
|
|
| 8 |
B1 |
608 |
546 |
41.86 |
|
|
|
| 9 |
B1 |
302 |
271 |
0.88 |
|
|
|
| 10 |
B2 |
989 |
889 |
541.47 |
|
|
|
| 11 |
B2 |
683 |
613 |
56.48 |
|
|
|
| 12 |
B2 |
590 |
530 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4348.4 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 3907.0 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 |
1.950 |
|
|
|
| 2 |
O |
-0.521 |
|
|
|
| 3 |
F |
-0.398 |
|
|
|
| 4 |
F |
-0.398 |
|
|
|
| 5 |
F |
-0.317 |
|
|
|
| 6 |
F |
-0.317 |
|
|
|
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 |
-1.482 |
1.482 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.710 |
0.000 |
0.000 |
| y |
0.000 |
-39.834 |
0.000 |
| z |
0.000 |
0.000 |
-39.595 |
|
| Traceless |
| | x | y | z |
| x |
4.004 |
0.000 |
0.000 |
| y |
0.000 |
-2.182 |
0.000 |
| z |
0.000 |
0.000 |
-1.822 |
|
| Polar |
| 3z2-r2 | -3.645 |
| x2-y2 | 4.124 |
| 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 |
2.864 |
0.000 |
0.000 |
| y |
0.000 |
3.029 |
0.000 |
| z |
0.000 |
0.000 |
3.190 |
<r2> (average value of r
2) Å
2
| <r2> |
126.237 |
| (<r2>)1/2 |
11.236 |