Vibrational Frequencies calculated at wB97X-D/STO-3G
| 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 |
759 |
759 |
4.10 |
11.56 |
0.03 |
0.07 |
| 2 |
A1 |
610 |
610 |
0.00 |
4.89 |
0.75 |
0.86 |
| 3 |
A1 |
404 |
404 |
23.32 |
1.53 |
0.69 |
0.81 |
| 4 |
A1 |
113 |
113 |
0.00 |
0.32 |
0.75 |
0.86 |
| 5 |
A2 |
415 |
415 |
0.00 |
3.02 |
0.75 |
0.86 |
| 6 |
B1 |
867 |
867 |
81.10 |
0.86 |
0.75 |
0.86 |
| 7 |
B1 |
394 |
394 |
10.22 |
0.10 |
0.75 |
0.86 |
| 8 |
B2 |
867 |
867 |
81.13 |
0.86 |
0.75 |
0.86 |
| 9 |
B2 |
394 |
394 |
10.22 |
0.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2411.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2411.4 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.710 |
|
|
|
| 2 |
F |
-0.177 |
|
|
|
| 3 |
F |
-0.177 |
|
|
|
| 4 |
F |
-0.177 |
|
|
|
| 5 |
F |
-0.177 |
|
|
|
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 |
1.008 |
1.008 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-29.584 |
0.000 |
0.000 |
| y |
0.000 |
-29.585 |
0.000 |
| z |
0.000 |
0.000 |
-26.286 |
|
| Traceless |
| | x | y | z |
| x |
-1.648 |
0.000 |
0.000 |
| y |
0.000 |
-1.650 |
0.000 |
| z |
0.000 |
0.000 |
3.298 |
|
| Polar |
| 3z2-r2 | 6.597 |
| x2-y2 | 0.001 |
| 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 |
2.898 |
0.000 |
0.000 |
| y |
0.000 |
2.898 |
0.000 |
| z |
0.000 |
0.000 |
0.527 |
<r2> (average value of r
2) Å
2
| <r2> |
116.373 |
| (<r2>)1/2 |
10.788 |