Vibrational Frequencies calculated at B3PW91/cc-pVTZ
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 |
907 |
872 |
0.00 |
|
|
|
2 |
A1 |
674 |
648 |
0.00 |
|
|
|
3 |
A1 |
615 |
591 |
0.00 |
|
|
|
4 |
A1 |
224 |
216 |
0.00 |
|
|
|
5 |
B1 |
94 |
91 |
0.00 |
|
|
|
6 |
B2 |
817 |
785 |
640.84 |
|
|
|
7 |
B2 |
661 |
636 |
15.42 |
|
|
|
8 |
B2 |
522 |
502 |
243.51 |
|
|
|
9 |
E1 |
928 |
892 |
659.60 |
|
|
|
9 |
E1 |
928 |
892 |
659.60 |
|
|
|
10 |
E1 |
547 |
526 |
14.84 |
|
|
|
10 |
E1 |
547 |
526 |
14.84 |
|
|
|
11 |
E1 |
395 |
380 |
1.44 |
|
|
|
11 |
E1 |
395 |
380 |
1.44 |
|
|
|
12 |
E1 |
171 |
164 |
0.25 |
|
|
|
12 |
E1 |
171 |
164 |
0.25 |
|
|
|
13 |
E2 |
614 |
591 |
0.00 |
|
|
|
13 |
E2 |
614 |
591 |
0.00 |
|
|
|
14 |
E2 |
481 |
462 |
0.00 |
|
|
|
14 |
E2 |
481 |
462 |
0.00 |
|
|
|
15 |
E2 |
324 |
311 |
0.00 |
|
|
|
15 |
E2 |
324 |
311 |
0.00 |
|
|
|
16 |
E3 |
854 |
821 |
0.00 |
|
|
|
16 |
E3 |
854 |
821 |
0.00 |
|
|
|
17 |
E3 |
556 |
535 |
0.00 |
|
|
|
17 |
E3 |
556 |
535 |
0.00 |
|
|
|
18 |
E3 |
405 |
390 |
0.00 |
|
|
|
18 |
E3 |
405 |
390 |
0.00 |
|
|
|
19 |
E3 |
238 |
229 |
0.00 |
|
|
|
19 |
E3 |
238 |
229 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7769.8 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7471.4 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.964 |
|
|
|
2 |
S |
0.964 |
|
|
|
3 |
F |
-0.198 |
|
|
|
4 |
F |
-0.198 |
|
|
|
5 |
F |
-0.198 |
|
|
|
6 |
F |
-0.198 |
|
|
|
7 |
F |
-0.171 |
|
|
|
8 |
F |
-0.198 |
|
|
|
9 |
F |
-0.198 |
|
|
|
10 |
F |
-0.198 |
|
|
|
11 |
F |
-0.198 |
|
|
|
12 |
F |
-0.171 |
|
|
|
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 |
-76.054 |
0.000 |
0.000 |
y |
0.000 |
-76.054 |
0.000 |
z |
0.000 |
0.000 |
-75.103 |
|
Traceless |
| x | y | z |
x |
-0.475 |
0.000 |
0.000 |
y |
0.000 |
-0.475 |
0.000 |
z |
0.000 |
0.000 |
0.950 |
|
Polar |
3z2-r2 | 1.901 |
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 |
7.229 |
0.000 |
0.000 |
y |
0.000 |
7.229 |
0.000 |
z |
0.000 |
0.000 |
9.377 |
<r2> (average value of r
2) Å
2
<r2> |
507.317 |
(<r2>)1/2 |
22.524 |