Vibrational Frequencies calculated at HF/TZVP
| 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 |
1457 |
1324 |
350.61 |
|
|
|
| 2 |
A1 |
895 |
813 |
57.52 |
|
|
|
| 3 |
A1 |
670 |
609 |
5.63 |
|
|
|
| 4 |
A1 |
615 |
559 |
47.11 |
|
|
|
| 5 |
A1 |
214 |
195 |
0.17 |
|
|
|
| 6 |
A2 |
596 |
542 |
0.00 |
|
|
|
| 7 |
B1 |
1027 |
933 |
313.02 |
|
|
|
| 8 |
B1 |
604 |
548 |
48.38 |
|
|
|
| 9 |
B1 |
275 |
250 |
1.73 |
|
|
|
| 10 |
B2 |
952 |
865 |
613.19 |
|
|
|
| 11 |
B2 |
694 |
631 |
63.72 |
|
|
|
| 12 |
B2 |
608 |
552 |
0.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4303.7 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3910.3 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/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.379 |
|
|
|
| 2 |
O |
-0.395 |
|
|
|
| 3 |
F |
-0.303 |
|
|
|
| 4 |
F |
-0.303 |
|
|
|
| 5 |
F |
-0.190 |
|
|
|
| 6 |
F |
-0.190 |
|
|
|
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 |
-1.419 |
1.419 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-36.266 |
0.000 |
0.000 |
| y |
0.000 |
-41.070 |
0.000 |
| z |
0.000 |
0.000 |
-40.250 |
|
| Traceless |
| | x | y | z |
| x |
4.394 |
0.000 |
0.000 |
| y |
0.000 |
-2.812 |
0.000 |
| z |
0.000 |
0.000 |
-1.582 |
|
| Polar |
| 3z2-r2 | -3.163 |
| x2-y2 | 4.804 |
| 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 |
2.929 |
0.000 |
0.000 |
| y |
0.000 |
3.157 |
0.000 |
| z |
0.000 |
0.000 |
3.400 |
<r2> (average value of r
2) Å
2
| <r2> |
126.416 |
| (<r2>)1/2 |
11.243 |