Vibrational Frequencies calculated at B1B95/aug-cc-pVDZ
| 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 |
847 |
811 |
70.61 |
11.75 |
0.17 |
0.29 |
| 2 |
A1 |
329 |
315 |
4.14 |
1.44 |
0.66 |
0.79 |
| 3 |
B2 |
818 |
784 |
141.38 |
6.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 996.8 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 954.9 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 B1B95/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.843 |
|
|
|
| 2 |
F |
-0.421 |
|
|
|
| 3 |
F |
-0.421 |
|
|
|
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 |
1.315 |
1.315 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.315 |
0.000 |
0.000 |
| y |
0.000 |
-23.067 |
0.000 |
| z |
0.000 |
0.000 |
-21.319 |
|
| Traceless |
| | x | y | z |
| x |
-1.122 |
0.000 |
0.000 |
| y |
0.000 |
-0.751 |
0.000 |
| z |
0.000 |
0.000 |
1.872 |
|
| Polar |
| 3z2-r2 | 3.745 |
| x2-y2 | -0.247 |
| 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 |
2.948 |
0.000 |
0.000 |
| y |
0.000 |
3.855 |
0.000 |
| z |
0.000 |
0.000 |
3.394 |
<r2> (average value of r
2) Å
2
| <r2> |
51.054 |
| (<r2>)1/2 |
7.145 |