Vibrational Frequencies calculated at PBE1PBE/cc-pV(T+d)Z
| 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 |
1418 |
1418 |
240.28 |
|
|
|
| 2 |
A1 |
808 |
808 |
55.01 |
|
|
|
| 3 |
A1 |
602 |
602 |
4.42 |
|
|
|
| 4 |
A1 |
568 |
568 |
25.91 |
|
|
|
| 5 |
A1 |
175 |
175 |
0.00 |
|
|
|
| 6 |
A2 |
562 |
562 |
0.00 |
|
|
|
| 7 |
B1 |
936 |
936 |
264.69 |
|
|
|
| 8 |
B1 |
564 |
564 |
21.20 |
|
|
|
| 9 |
B1 |
266 |
266 |
0.10 |
|
|
|
| 10 |
B2 |
849 |
849 |
486.07 |
|
|
|
| 11 |
B2 |
641 |
641 |
34.43 |
|
|
|
| 12 |
B2 |
555 |
555 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3971.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3971.5 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 PBE1PBE/cc-pV(T+d)Z
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.025 |
|
|
|
| 2 |
O |
-0.338 |
|
|
|
| 3 |
F |
-0.218 |
|
|
|
| 4 |
F |
-0.218 |
|
|
|
| 5 |
F |
-0.125 |
|
|
|
| 6 |
F |
-0.125 |
|
|
|
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 |
-1.233 |
1.233 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.571 |
0.000 |
0.000 |
| y |
0.000 |
-39.340 |
0.000 |
| z |
0.000 |
0.000 |
-38.734 |
|
| Traceless |
| | x | y | z |
| x |
3.466 |
0.000 |
0.000 |
| y |
0.000 |
-2.187 |
0.000 |
| z |
0.000 |
0.000 |
-1.279 |
|
| Polar |
| 3z2-r2 | -2.557 |
| x2-y2 | 3.768 |
| 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 |
3.439 |
0.000 |
0.000 |
| y |
0.000 |
3.762 |
0.000 |
| z |
0.000 |
0.000 |
3.829 |
<r2> (average value of r
2) Å
2
| <r2> |
127.452 |
| (<r2>)1/2 |
11.289 |