Vibrational Frequencies calculated at B97D3/6-31G**
| 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 |
856 |
856 |
0.00 |
|
|
|
| 2 |
A1 |
634 |
634 |
0.00 |
|
|
|
| 3 |
A1 |
551 |
551 |
0.00 |
|
|
|
| 4 |
A1 |
194 |
194 |
0.00 |
|
|
|
| 5 |
B1 |
74 |
74 |
0.00 |
|
|
|
| 6 |
B2 |
789 |
789 |
569.11 |
|
|
|
| 7 |
B2 |
615 |
615 |
0.14 |
|
|
|
| 8 |
B2 |
490 |
490 |
220.75 |
|
|
|
| 9 |
E1 |
900 |
900 |
551.85 |
|
|
|
| 9 |
E1 |
900 |
900 |
551.85 |
|
|
|
| 10 |
E1 |
494 |
494 |
10.78 |
|
|
|
| 10 |
E1 |
494 |
494 |
10.78 |
|
|
|
| 11 |
E1 |
354 |
354 |
1.31 |
|
|
|
| 11 |
E1 |
354 |
354 |
1.31 |
|
|
|
| 12 |
E1 |
152 |
152 |
0.28 |
|
|
|
| 12 |
E1 |
152 |
152 |
0.28 |
|
|
|
| 13 |
E2 |
594 |
594 |
0.00 |
|
|
|
| 13 |
E2 |
594 |
594 |
0.00 |
|
|
|
| 14 |
E2 |
436 |
436 |
0.00 |
|
|
|
| 14 |
E2 |
436 |
436 |
0.00 |
|
|
|
| 15 |
E2 |
289 |
289 |
0.00 |
|
|
|
| 15 |
E2 |
289 |
289 |
0.00 |
|
|
|
| 16 |
E3 |
837 |
837 |
0.00 |
|
|
|
| 16 |
E3 |
837 |
837 |
0.00 |
|
|
|
| 17 |
E3 |
498 |
498 |
0.00 |
|
|
|
| 17 |
E3 |
498 |
498 |
0.00 |
|
|
|
| 18 |
E3 |
364 |
364 |
0.00 |
|
|
|
| 18 |
E3 |
364 |
364 |
0.00 |
|
|
|
| 19 |
E3 |
204 |
204 |
0.00 |
|
|
|
| 19 |
E3 |
204 |
204 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7221.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7221.9 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 B97D3/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.401 |
|
|
|
| 2 |
S |
1.401 |
|
|
|
| 3 |
F |
-0.287 |
|
|
|
| 4 |
F |
-0.287 |
|
|
|
| 5 |
F |
-0.287 |
|
|
|
| 6 |
F |
-0.287 |
|
|
|
| 7 |
F |
-0.252 |
|
|
|
| 8 |
F |
-0.287 |
|
|
|
| 9 |
F |
-0.287 |
|
|
|
| 10 |
F |
-0.287 |
|
|
|
| 11 |
F |
-0.287 |
|
|
|
| 12 |
F |
-0.252 |
|
|
|
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 |
-74.826 |
0.000 |
0.000 |
| y |
0.000 |
-74.826 |
0.000 |
| z |
0.000 |
0.000 |
-73.809 |
|
| Traceless |
| | x | y | z |
| x |
-0.509 |
0.000 |
0.000 |
| y |
0.000 |
-0.509 |
0.000 |
| z |
0.000 |
0.000 |
1.017 |
|
| Polar |
| 3z2-r2 | 2.035 |
| 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 |
7.207 |
0.000 |
0.000 |
| y |
0.000 |
7.207 |
0.000 |
| z |
0.000 |
0.000 |
10.202 |
<r2> (average value of r
2) Å
2
| <r2> |
526.315 |
| (<r2>)1/2 |
22.942 |