Vibrational Frequencies calculated at B97D3/TZVP
| 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 |
3177 |
3131 |
11.45 |
|
|
|
| 2 |
A1 |
1709 |
1684 |
55.99 |
|
|
|
| 3 |
A1 |
1264 |
1246 |
37.33 |
|
|
|
| 4 |
A1 |
985 |
970 |
69.41 |
|
|
|
| 5 |
A1 |
235 |
231 |
2.09 |
|
|
|
| 6 |
A2 |
804 |
792 |
0.00 |
|
|
|
| 7 |
A2 |
495 |
488 |
0.00 |
|
|
|
| 8 |
B1 |
746 |
736 |
51.75 |
|
|
|
| 9 |
B2 |
3154 |
3108 |
2.21 |
|
|
|
| 10 |
B2 |
1364 |
1345 |
25.45 |
|
|
|
| 11 |
B2 |
1106 |
1090 |
138.18 |
|
|
|
| 12 |
B2 |
761 |
750 |
31.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7899.2 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 7785.4 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 B97D3/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.058 |
|
|
|
| 2 |
C |
0.058 |
|
|
|
| 3 |
F |
-0.166 |
|
|
|
| 4 |
F |
-0.166 |
|
|
|
| 5 |
H |
0.109 |
|
|
|
| 6 |
H |
0.109 |
|
|
|
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 |
2.373 |
2.373 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.565 |
0.000 |
0.000 |
| y |
0.000 |
-22.348 |
0.000 |
| z |
0.000 |
0.000 |
-19.835 |
|
| Traceless |
| | x | y | z |
| x |
-1.473 |
0.000 |
0.000 |
| y |
0.000 |
-1.149 |
0.000 |
| z |
0.000 |
0.000 |
2.621 |
|
| Polar |
| 3z2-r2 | 5.243 |
| x2-y2 | -0.216 |
| 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 |
2.506 |
0.000 |
0.000 |
| y |
0.000 |
5.099 |
0.000 |
| z |
0.000 |
0.000 |
3.549 |
<r2> (average value of r
2) Å
2
| <r2> |
71.188 |
| (<r2>)1/2 |
8.437 |