Vibrational Frequencies calculated at M06-2X/3-21G*
| 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 |
1075 |
1018 |
0.00 |
|
|
|
| 2 |
A1 |
771 |
730 |
0.00 |
|
|
|
| 3 |
A1 |
667 |
632 |
0.00 |
|
|
|
| 4 |
A1 |
292 |
277 |
0.00 |
|
|
|
| 5 |
B1 |
134 |
126 |
0.00 |
|
|
|
| 6 |
B2 |
978 |
926 |
586.26 |
|
|
|
| 7 |
B2 |
746 |
707 |
0.48 |
|
|
|
| 8 |
B2 |
584 |
554 |
300.56 |
|
|
|
| 9 |
E1 |
1091 |
1033 |
596.97 |
|
|
|
| 9 |
E1 |
1091 |
1033 |
596.97 |
|
|
|
| 10 |
E1 |
559 |
530 |
38.33 |
|
|
|
| 10 |
E1 |
559 |
530 |
38.33 |
|
|
|
| 11 |
E1 |
416 |
394 |
7.52 |
|
|
|
| 11 |
E1 |
416 |
394 |
7.52 |
|
|
|
| 12 |
E1 |
190 |
180 |
1.10 |
|
|
|
| 12 |
E1 |
190 |
180 |
1.10 |
|
|
|
| 13 |
E2 |
725 |
687 |
0.00 |
|
|
|
| 13 |
E2 |
725 |
687 |
0.00 |
|
|
|
| 14 |
E2 |
488 |
462 |
0.00 |
|
|
|
| 14 |
E2 |
488 |
462 |
0.00 |
|
|
|
| 15 |
E2 |
350 |
331 |
0.00 |
|
|
|
| 15 |
E2 |
350 |
331 |
0.00 |
|
|
|
| 16 |
E3 |
1016 |
963 |
0.00 |
|
|
|
| 16 |
E3 |
1016 |
963 |
0.00 |
|
|
|
| 17 |
E3 |
563 |
533 |
0.00 |
|
|
|
| 17 |
E3 |
563 |
533 |
0.00 |
|
|
|
| 18 |
E3 |
418 |
396 |
0.00 |
|
|
|
| 18 |
E3 |
418 |
396 |
0.00 |
|
|
|
| 19 |
E3 |
264 |
250 |
0.00 |
|
|
|
| 19 |
E3 |
264 |
250 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8703.8 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 8244.2 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 M06-2X/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
S |
1.507 |
|
|
|
| 2 |
S |
1.507 |
|
|
|
| 3 |
F |
-0.306 |
|
|
|
| 4 |
F |
-0.306 |
|
|
|
| 5 |
F |
-0.306 |
|
|
|
| 6 |
F |
-0.306 |
|
|
|
| 7 |
F |
-0.284 |
|
|
|
| 8 |
F |
-0.306 |
|
|
|
| 9 |
F |
-0.306 |
|
|
|
| 10 |
F |
-0.306 |
|
|
|
| 11 |
F |
-0.306 |
|
|
|
| 12 |
F |
-0.284 |
|
|
|
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 |
-76.383 |
0.000 |
0.000 |
| y |
0.000 |
-76.383 |
0.000 |
| z |
0.000 |
0.000 |
-75.503 |
|
| Traceless |
| | x | y | z |
| x |
-0.440 |
0.000 |
0.000 |
| y |
0.000 |
-0.440 |
0.000 |
| z |
0.000 |
0.000 |
0.880 |
|
| Polar |
| 3z2-r2 | 1.759 |
| 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 |
4.762 |
0.000 |
0.000 |
| y |
0.000 |
4.762 |
0.000 |
| z |
0.000 |
0.000 |
5.757 |
<r2> (average value of r
2) Å
2
| <r2> |
475.462 |
| (<r2>)1/2 |
21.805 |