Vibrational Frequencies calculated at HF/aug-cc-pVTZ
| 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 |
1491 |
1358 |
315.85 |
|
|
|
| 2 |
A1 |
922 |
839 |
50.97 |
|
|
|
| 3 |
A1 |
673 |
612 |
4.26 |
|
|
|
| 4 |
A1 |
628 |
572 |
39.39 |
|
|
|
| 5 |
A1 |
210 |
191 |
0.01 |
|
|
|
| 6 |
A2 |
618 |
562 |
0.00 |
|
|
|
| 7 |
B1 |
1060 |
965 |
290.71 |
|
|
|
| 8 |
B1 |
626 |
570 |
38.18 |
|
|
|
| 9 |
B1 |
301 |
274 |
0.59 |
|
|
|
| 10 |
B2 |
933 |
849 |
540.12 |
|
|
|
| 11 |
B2 |
706 |
643 |
68.35 |
|
|
|
| 12 |
B2 |
613 |
558 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4390.6 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 3997.2 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/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
2.357 |
|
|
|
| 2 |
O |
-0.623 |
|
|
|
| 3 |
F |
-0.499 |
|
|
|
| 4 |
F |
-0.499 |
|
|
|
| 5 |
F |
-0.368 |
|
|
|
| 6 |
F |
-0.368 |
|
|
|
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 |
-1.586 |
1.586 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.645 |
0.000 |
0.000 |
| y |
0.000 |
-39.966 |
0.000 |
| z |
0.000 |
0.000 |
-39.581 |
|
| Traceless |
| | x | y | z |
| x |
4.129 |
0.000 |
0.000 |
| y |
0.000 |
-2.353 |
0.000 |
| z |
0.000 |
0.000 |
-1.775 |
|
| Polar |
| 3z2-r2 | -3.551 |
| x2-y2 | 4.321 |
| 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 |
3.567 |
0.000 |
0.000 |
| y |
0.000 |
3.845 |
0.000 |
| z |
0.000 |
0.000 |
3.874 |
<r2> (average value of r
2) Å
2
| <r2> |
123.925 |
| (<r2>)1/2 |
11.132 |