Vibrational Frequencies calculated at B97D3/Def2TZVPP
| 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 |
1533 |
1512 |
0.00 |
|
|
|
| 2 |
A1 |
714 |
705 |
0.00 |
|
|
|
| 3 |
A1 |
384 |
378 |
0.00 |
|
|
|
| 4 |
B1 |
149 |
147 |
0.00 |
|
|
|
| 5 |
B2 |
2072 |
2044 |
983.73 |
|
|
|
| 6 |
B2 |
1007 |
994 |
555.76 |
|
|
|
| 7 |
B2 |
567 |
560 |
17.91 |
|
|
|
| 8 |
E |
1175 |
1159 |
285.97 |
|
|
|
| 8 |
E |
1175 |
1159 |
285.97 |
|
|
|
| 9 |
E |
613 |
605 |
15.52 |
|
|
|
| 9 |
E |
613 |
605 |
15.52 |
|
|
|
| 10 |
E |
538 |
531 |
1.13 |
|
|
|
| 10 |
E |
538 |
531 |
1.13 |
|
|
|
| 11 |
E |
83 |
82 |
0.03 |
|
|
|
| 11 |
E |
83 |
82 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5621.9 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 5544.9 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/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.219 |
|
|
|
| 2 |
C |
0.357 |
|
|
|
| 3 |
C |
0.357 |
|
|
|
| 4 |
F |
-0.124 |
|
|
|
| 5 |
F |
-0.124 |
|
|
|
| 6 |
F |
-0.124 |
|
|
|
| 7 |
F |
-0.124 |
|
|
|
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 |
-35.969 |
0.000 |
0.000 |
| y |
0.000 |
-35.969 |
0.000 |
| z |
0.000 |
0.000 |
-37.514 |
|
| Traceless |
| | x | y | z |
| x |
0.772 |
0.000 |
0.000 |
| y |
0.000 |
0.772 |
0.000 |
| z |
0.000 |
0.000 |
-1.545 |
|
| Polar |
| 3z2-r2 | -3.090 |
| 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 |
4.185 |
0.000 |
0.000 |
| y |
0.000 |
4.185 |
0.000 |
| z |
0.000 |
0.000 |
9.642 |
<r2> (average value of r
2) Å
2
| <r2> |
239.440 |
| (<r2>)1/2 |
15.474 |