Vibrational Frequencies calculated at wB97X-D/3-21G
| 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 |
1183 |
1183 |
115.26 |
|
|
|
| 2 |
A1 |
715 |
715 |
26.07 |
|
|
|
| 3 |
A1 |
620 |
620 |
0.00 |
|
|
|
| 4 |
A1 |
440 |
440 |
39.68 |
|
|
|
| 5 |
A1 |
114 |
114 |
0.01 |
|
|
|
| 6 |
A2 |
429 |
429 |
0.00 |
|
|
|
| 7 |
B1 |
905 |
905 |
161.96 |
|
|
|
| 8 |
B1 |
439 |
439 |
34.30 |
|
|
|
| 9 |
B1 |
249 |
249 |
0.43 |
|
|
|
| 10 |
B2 |
898 |
898 |
263.50 |
|
|
|
| 11 |
B2 |
482 |
482 |
38.09 |
|
|
|
| 12 |
B2 |
395 |
395 |
2.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3434.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3434.0 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 wB97X-D/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.821 |
|
|
|
| 2 |
O |
-0.542 |
|
|
|
| 3 |
F |
-0.342 |
|
|
|
| 4 |
F |
-0.342 |
|
|
|
| 5 |
F |
-0.297 |
|
|
|
| 6 |
F |
-0.297 |
|
|
|
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 |
-0.776 |
0.776 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.320 |
0.000 |
0.000 |
| y |
0.000 |
-40.514 |
0.000 |
| z |
0.000 |
0.000 |
-40.098 |
|
| Traceless |
| | x | y | z |
| x |
2.986 |
0.000 |
0.000 |
| y |
0.000 |
-1.805 |
0.000 |
| z |
0.000 |
0.000 |
-1.181 |
|
| Polar |
| 3z2-r2 | -2.362 |
| x2-y2 | 3.194 |
| 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 |
3.107 |
0.000 |
0.000 |
| y |
0.000 |
3.486 |
0.000 |
| z |
0.000 |
0.000 |
3.575 |
<r2> (average value of r
2) Å
2
| <r2> |
142.804 |
| (<r2>)1/2 |
11.950 |