Vibrational Frequencies calculated at wB97X-D/6-31G*
| 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 |
900 |
854 |
108.32 |
10.18 |
0.00 |
0.00 |
| 2 |
A1 |
603 |
572 |
3.05 |
8.41 |
0.49 |
0.66 |
| 3 |
A1 |
509 |
483 |
23.42 |
1.33 |
0.32 |
0.49 |
| 4 |
A1 |
197 |
187 |
0.53 |
0.36 |
0.73 |
0.85 |
| 5 |
A2 |
452 |
429 |
0.00 |
1.17 |
0.75 |
0.86 |
| 6 |
B1 |
885 |
839 |
161.69 |
3.89 |
0.75 |
0.86 |
| 7 |
B1 |
345 |
327 |
10.72 |
0.09 |
0.75 |
0.86 |
| 8 |
B2 |
826 |
783 |
549.95 |
1.15 |
0.75 |
0.86 |
| 9 |
B2 |
516 |
489 |
3.03 |
0.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2616.0 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2481.3 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 wB97X-D/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.355 |
|
|
|
| 2 |
F |
-0.392 |
|
|
|
| 3 |
F |
-0.392 |
|
|
|
| 4 |
F |
-0.285 |
|
|
|
| 5 |
F |
-0.285 |
|
|
|
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 |
0.884 |
0.884 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-30.677 |
0.000 |
0.000 |
| y |
0.000 |
-36.227 |
0.000 |
| z |
0.000 |
0.000 |
-29.997 |
|
| Traceless |
| | x | y | z |
| x |
2.435 |
0.000 |
0.000 |
| y |
0.000 |
-5.891 |
0.000 |
| z |
0.000 |
0.000 |
3.456 |
|
| Polar |
| 3z2-r2 | 6.911 |
| x2-y2 | 5.551 |
| 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 |
3.198 |
0.000 |
0.000 |
| y |
0.000 |
3.954 |
0.000 |
| z |
0.000 |
0.000 |
2.503 |
<r2> (average value of r
2) Å
2
| <r2> |
106.827 |
| (<r2>)1/2 |
10.336 |