Vibrational Frequencies calculated at HF/CEP-121G
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 |
832 |
759 |
168.79 |
|
|
|
2 |
A1 |
617 |
563 |
0.25 |
|
|
|
3 |
A1 |
362 |
331 |
36.70 |
|
|
|
4 |
A1 |
263 |
240 |
2.60 |
|
|
|
5 |
A2 |
250 |
228 |
0.00 |
|
|
|
6 |
B1 |
814 |
743 |
165.30 |
|
|
|
7 |
B1 |
322 |
294 |
34.64 |
|
|
|
8 |
B2 |
726 |
662 |
23.79 |
|
|
|
9 |
B2 |
349 |
318 |
47.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2266.3 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 2068.0 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.550 |
|
|
|
2 |
O |
-0.439 |
|
|
|
3 |
O |
-0.439 |
|
|
|
4 |
F |
-0.336 |
|
|
|
5 |
F |
-0.336 |
|
|
|
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 |
-0.209 |
0.209 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.992 |
0.000 |
0.000 |
y |
0.000 |
-39.496 |
0.000 |
z |
0.000 |
0.000 |
-36.893 |
|
Traceless |
| x | y | z |
x |
3.202 |
0.000 |
0.000 |
y |
0.000 |
-3.554 |
0.000 |
z |
0.000 |
0.000 |
0.351 |
|
Polar |
3z2-r2 | 0.702 |
x2-y2 | 4.504 |
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 |
3.798 |
0.000 |
0.000 |
y |
0.000 |
5.000 |
0.000 |
z |
0.000 |
0.000 |
4.440 |
<r2> (average value of r
2) Å
2
<r2> |
92.989 |
(<r2>)1/2 |
9.643 |