Vibrational Frequencies calculated at HF/daug-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 |
1348 |
315.76 |
|
|
|
| 2 |
A1 |
922 |
834 |
50.78 |
|
|
|
| 3 |
A1 |
672 |
608 |
4.05 |
|
|
|
| 4 |
A1 |
628 |
568 |
39.44 |
|
|
|
| 5 |
A1 |
210 |
190 |
0.01 |
|
|
|
| 6 |
A2 |
618 |
559 |
0.00 |
|
|
|
| 7 |
B1 |
1061 |
960 |
290.49 |
|
|
|
| 8 |
B1 |
626 |
566 |
38.25 |
|
|
|
| 9 |
B1 |
301 |
273 |
0.59 |
|
|
|
| 10 |
B2 |
932 |
843 |
540.09 |
|
|
|
| 11 |
B2 |
706 |
639 |
68.04 |
|
|
|
| 12 |
B2 |
613 |
554 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4389.6 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 3970.9 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/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
4.314 |
|
|
|
| 2 |
O |
-1.138 |
|
|
|
| 3 |
F |
-0.891 |
|
|
|
| 4 |
F |
-0.891 |
|
|
|
| 5 |
F |
-0.698 |
|
|
|
| 6 |
F |
-0.698 |
|
|
|
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 |
-1.587 |
1.587 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.634 |
0.000 |
0.000 |
| y |
0.000 |
-39.953 |
0.000 |
| z |
0.000 |
0.000 |
-39.553 |
|
| Traceless |
| | x | y | z |
| x |
4.119 |
0.000 |
0.000 |
| y |
0.000 |
-2.360 |
0.000 |
| z |
0.000 |
0.000 |
-1.760 |
|
| Polar |
| 3z2-r2 | -3.519 |
| x2-y2 | 4.319 |
| 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 |
3.592 |
0.000 |
0.000 |
| y |
0.000 |
3.867 |
0.000 |
| z |
0.000 |
0.000 |
3.893 |
<r2> (average value of r
2) Å
2
| <r2> |
123.925 |
| (<r2>)1/2 |
11.132 |