Vibrational Frequencies calculated at BLYP/3-21G*
| 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 |
901 |
895 |
0.00 |
|
|
|
| 2 |
A1 |
649 |
645 |
0.00 |
|
|
|
| 3 |
A1 |
552 |
548 |
0.00 |
|
|
|
| 4 |
A1 |
223 |
222 |
0.00 |
|
|
|
| 5 |
B1 |
79 |
79 |
0.00 |
|
|
|
| 6 |
B2 |
838 |
833 |
503.08 |
|
|
|
| 7 |
B2 |
627 |
623 |
4.44 |
|
|
|
| 8 |
B2 |
500 |
497 |
222.36 |
|
|
|
| 9 |
E1 |
942 |
936 |
474.55 |
|
|
|
| 9 |
E1 |
942 |
936 |
474.55 |
|
|
|
| 10 |
E1 |
482 |
479 |
19.51 |
|
|
|
| 10 |
E1 |
482 |
479 |
19.51 |
|
|
|
| 11 |
E1 |
349 |
346 |
4.14 |
|
|
|
| 11 |
E1 |
349 |
346 |
4.14 |
|
|
|
| 12 |
E1 |
156 |
155 |
0.70 |
|
|
|
| 12 |
E1 |
156 |
155 |
0.70 |
|
|
|
| 13 |
E2 |
625 |
621 |
0.00 |
|
|
|
| 13 |
E2 |
625 |
621 |
0.00 |
|
|
|
| 14 |
E2 |
421 |
418 |
0.00 |
|
|
|
| 14 |
E2 |
421 |
418 |
0.00 |
|
|
|
| 15 |
E2 |
286 |
284 |
0.00 |
|
|
|
| 15 |
E2 |
286 |
284 |
0.00 |
|
|
|
| 16 |
E3 |
873 |
867 |
0.00 |
|
|
|
| 16 |
E3 |
873 |
867 |
0.00 |
|
|
|
| 17 |
E3 |
483 |
480 |
0.00 |
|
|
|
| 17 |
E3 |
483 |
480 |
0.00 |
|
|
|
| 18 |
E3 |
352 |
350 |
0.00 |
|
|
|
| 18 |
E3 |
352 |
350 |
0.00 |
|
|
|
| 19 |
E3 |
206 |
205 |
0.00 |
|
|
|
| 19 |
E3 |
206 |
205 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7357.8 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 7310.0 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 BLYP/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.297 |
|
|
|
| 2 |
S |
1.297 |
|
|
|
| 3 |
F |
-0.263 |
|
|
|
| 4 |
F |
-0.263 |
|
|
|
| 5 |
F |
-0.263 |
|
|
|
| 6 |
F |
-0.263 |
|
|
|
| 7 |
F |
-0.243 |
|
|
|
| 8 |
F |
-0.263 |
|
|
|
| 9 |
F |
-0.263 |
|
|
|
| 10 |
F |
-0.263 |
|
|
|
| 11 |
F |
-0.263 |
|
|
|
| 12 |
F |
-0.243 |
|
|
|
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 |
-75.143 |
0.000 |
0.000 |
| y |
0.000 |
-75.143 |
0.000 |
| z |
0.000 |
0.000 |
-73.969 |
|
| Traceless |
| | x | y | z |
| x |
-0.587 |
0.000 |
0.000 |
| y |
0.000 |
-0.587 |
0.000 |
| z |
0.000 |
0.000 |
1.174 |
|
| Polar |
| 3z2-r2 | 2.347 |
| 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 |
5.719 |
0.000 |
0.000 |
| y |
0.000 |
5.719 |
0.000 |
| z |
0.000 |
0.000 |
7.917 |
<r2> (average value of r
2) Å
2
| <r2> |
510.099 |
| (<r2>)1/2 |
22.585 |