Vibrational Frequencies calculated at wB97X-D/CEP-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 |
1559 |
1559 |
0.00 |
|
|
|
| 2 |
A1 |
692 |
692 |
0.00 |
|
|
|
| 3 |
A1 |
356 |
356 |
0.00 |
|
|
|
| 4 |
B1 |
146 |
146 |
0.00 |
|
|
|
| 5 |
B2 |
2204 |
2204 |
925.79 |
|
|
|
| 6 |
B2 |
984 |
984 |
419.42 |
|
|
|
| 7 |
B2 |
519 |
519 |
29.33 |
|
|
|
| 8 |
E |
1201 |
1201 |
277.66 |
|
|
|
| 8 |
E |
1201 |
1201 |
277.66 |
|
|
|
| 9 |
E |
582 |
582 |
43.16 |
|
|
|
| 9 |
E |
582 |
582 |
43.16 |
|
|
|
| 10 |
E |
506 |
506 |
0.01 |
|
|
|
| 10 |
E |
506 |
506 |
0.01 |
|
|
|
| 11 |
E |
86 |
86 |
0.20 |
|
|
|
| 11 |
E |
86 |
86 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5604.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5604.9 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 wB97X-D/CEP-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.250 |
|
|
|
| 2 |
C |
0.116 |
|
|
|
| 3 |
C |
0.116 |
|
|
|
| 4 |
F |
-0.120 |
|
|
|
| 5 |
F |
-0.120 |
|
|
|
| 6 |
F |
-0.120 |
|
|
|
| 7 |
F |
-0.120 |
|
|
|
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 |
-37.433 |
0.000 |
0.000 |
| y |
0.000 |
-37.433 |
0.000 |
| z |
0.000 |
0.000 |
-42.303 |
|
| Traceless |
| | x | y | z |
| x |
2.435 |
0.000 |
0.000 |
| y |
0.000 |
2.435 |
0.000 |
| z |
0.000 |
0.000 |
-4.869 |
|
| Polar |
| 3z2-r2 | -9.739 |
| 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 |
2.930 |
0.000 |
0.000 |
| y |
0.000 |
2.930 |
0.000 |
| z |
0.000 |
0.000 |
9.104 |
<r2> (average value of r
2) Å
2
| <r2> |
199.176 |
| (<r2>)1/2 |
14.113 |