Vibrational Frequencies calculated at B3PW91/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
761 |
729 |
0.00 |
18.71 |
0.00 |
0.00 |
2 |
Eg |
632 |
605 |
0.00 |
3.00 |
0.75 |
0.86 |
2 |
Eg |
632 |
605 |
0.00 |
3.00 |
0.75 |
0.86 |
3 |
T1u |
938 |
898 |
412.71 |
0.00 |
0.00 |
0.00 |
3 |
T1u |
938 |
898 |
412.71 |
0.00 |
0.00 |
0.00 |
3 |
T1u |
938 |
898 |
412.71 |
0.00 |
0.00 |
0.00 |
4 |
T1u |
602 |
577 |
23.17 |
0.00 |
0.00 |
0.00 |
4 |
T1u |
602 |
577 |
23.17 |
0.00 |
0.00 |
0.00 |
4 |
T1u |
602 |
577 |
23.17 |
0.00 |
0.00 |
0.00 |
5 |
T2g |
510 |
488 |
0.00 |
1.13 |
0.75 |
0.86 |
5 |
T2g |
510 |
488 |
0.00 |
1.13 |
0.75 |
0.86 |
5 |
T2g |
510 |
488 |
0.00 |
1.13 |
0.75 |
0.86 |
6 |
T2u |
340 |
325 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
T2u |
340 |
325 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
T2u |
340 |
325 |
0.00 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4597.5 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 4401.2 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 B3PW91/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.542 |
|
|
|
2 |
F |
-0.090 |
|
|
|
3 |
F |
-0.090 |
|
|
|
4 |
F |
-0.090 |
|
|
|
5 |
F |
-0.090 |
|
|
|
6 |
F |
-0.090 |
|
|
|
7 |
F |
-0.090 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.517 |
0.000 |
0.000 |
y |
0.000 |
-42.517 |
0.000 |
z |
0.000 |
0.000 |
-42.517 |
|
Traceless |
| x | y | z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
|
Polar |
3z2-r2 | 0.000 |
x2-y2 | 0.000 |
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 |
4.399 |
0.000 |
0.000 |
y |
0.000 |
4.399 |
0.000 |
z |
0.000 |
0.000 |
4.399 |
<r2> (average value of r
2) Å
2
<r2> |
159.661 |
(<r2>)1/2 |
12.636 |