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 |
796 |
726 |
86.56 |
|
|
|
| 2 |
A1 |
600 |
547 |
0.20 |
|
|
|
| 3 |
A1 |
561 |
512 |
6.06 |
|
|
|
| 4 |
A1 |
387 |
353 |
51.18 |
|
|
|
| 5 |
A1 |
112 |
102 |
0.04 |
|
|
|
| 6 |
A2 |
431 |
393 |
0.00 |
|
|
|
| 7 |
B1 |
861 |
785 |
147.57 |
|
|
|
| 8 |
B1 |
403 |
368 |
45.23 |
|
|
|
| 9 |
B1 |
201 |
183 |
2.43 |
|
|
|
| 10 |
B2 |
862 |
787 |
437.37 |
|
|
|
| 11 |
B2 |
464 |
424 |
34.69 |
|
|
|
| 12 |
B2 |
342 |
312 |
6.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3008.7 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 2745.5 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 |
1.750 |
|
|
|
| 2 |
O |
-0.383 |
|
|
|
| 3 |
F |
-0.392 |
|
|
|
| 4 |
F |
-0.392 |
|
|
|
| 5 |
F |
-0.292 |
|
|
|
| 6 |
F |
-0.292 |
|
|
|
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 |
-0.531 |
0.531 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-39.535 |
0.000 |
0.000 |
| y |
0.000 |
-45.392 |
0.000 |
| z |
0.000 |
0.000 |
-41.759 |
|
| Traceless |
| | x | y | z |
| x |
4.041 |
0.000 |
0.000 |
| y |
0.000 |
-4.745 |
0.000 |
| z |
0.000 |
0.000 |
0.704 |
|
| Polar |
| 3z2-r2 | 1.408 |
| x2-y2 | 5.857 |
| 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 |
4.402 |
0.000 |
0.000 |
| y |
0.000 |
5.048 |
0.000 |
| z |
0.000 |
0.000 |
4.780 |
<r2> (average value of r
2) Å
2
| <r2> |
123.773 |
| (<r2>)1/2 |
11.125 |