Vibrational Frequencies calculated at B3PW91/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 |
A |
869 |
769 |
5.80 |
|
|
|
| 2 |
A |
570 |
504 |
0.21 |
|
|
|
| 3 |
A |
246 |
217 |
0.58 |
|
|
|
| 4 |
A |
132 |
117 |
0.63 |
|
|
|
| 5 |
B |
865 |
766 |
30.80 |
|
|
|
| 6 |
B |
291 |
257 |
4.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1486.3 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 1315.4 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 B3PW91/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
0.141 |
|
|
|
| 2 |
S |
0.141 |
|
|
|
| 3 |
F |
-0.141 |
|
|
|
| 4 |
F |
-0.141 |
|
|
|
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 |
-0.519 |
0.519 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-30.083 |
-0.596 |
0.000 |
| y |
-0.596 |
-30.969 |
0.000 |
| z |
0.000 |
0.000 |
-30.285 |
|
| Traceless |
| | x | y | z |
| x |
0.544 |
-0.596 |
0.000 |
| y |
-0.596 |
-0.785 |
0.000 |
| z |
0.000 |
0.000 |
0.241 |
|
| Polar |
| 3z2-r2 | 0.482 |
| x2-y2 | 0.885 |
| xy | -0.596 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.431 |
-0.293 |
0.000 |
| y |
-0.293 |
4.583 |
0.000 |
| z |
0.000 |
0.000 |
1.635 |
<r2> (average value of r
2) Å
2
| <r2> |
127.990 |
| (<r2>)1/2 |
11.313 |