Vibrational Frequencies calculated at HF/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 |
1734 |
1572 |
0.00 |
|
|
|
| 2 |
A1 |
810 |
734 |
0.00 |
|
|
|
| 3 |
A1 |
430 |
390 |
0.00 |
|
|
|
| 4 |
B1 |
178 |
161 |
0.00 |
|
|
|
| 5 |
B2 |
2293 |
2078 |
1304.88 |
|
|
|
| 6 |
B2 |
1161 |
1053 |
679.87 |
|
|
|
| 7 |
B2 |
643 |
583 |
23.58 |
|
|
|
| 8 |
E |
1424 |
1291 |
321.61 |
|
|
|
| 8 |
E |
1424 |
1291 |
321.61 |
|
|
|
| 9 |
E |
743 |
673 |
35.25 |
|
|
|
| 9 |
E |
743 |
673 |
35.25 |
|
|
|
| 10 |
E |
618 |
560 |
2.15 |
|
|
|
| 10 |
E |
618 |
560 |
2.15 |
|
|
|
| 11 |
E |
110 |
100 |
0.05 |
|
|
|
| 11 |
E |
110 |
100 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6518.5 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 5908.4 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 HF/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.232 |
|
|
|
| 2 |
C |
0.540 |
|
|
|
| 3 |
C |
0.540 |
|
|
|
| 4 |
F |
-0.212 |
|
|
|
| 5 |
F |
-0.212 |
|
|
|
| 6 |
F |
-0.212 |
|
|
|
| 7 |
F |
-0.212 |
|
|
|
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 |
-36.260 |
0.000 |
0.000 |
| y |
0.000 |
-36.260 |
0.000 |
| z |
0.000 |
0.000 |
-37.953 |
|
| Traceless |
| | x | y | z |
| x |
0.846 |
0.000 |
0.000 |
| y |
0.000 |
0.846 |
0.000 |
| z |
0.000 |
0.000 |
-1.693 |
|
| Polar |
| 3z2-r2 | -3.385 |
| 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 |
3.684 |
0.000 |
0.000 |
| y |
0.000 |
3.684 |
0.000 |
| z |
0.000 |
0.000 |
8.490 |
<r2> (average value of r
2) Å
2
| <r2> |
230.466 |
| (<r2>)1/2 |
15.181 |