Vibrational Frequencies calculated at HF/CEP-121G*
| 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 |
1939 |
1752 |
21.26 |
|
|
|
| 2 |
A1 |
1299 |
1173 |
379.85 |
|
|
|
| 3 |
A1 |
610 |
551 |
0.30 |
|
|
|
| 4 |
A1 |
357 |
323 |
3.69 |
|
|
|
| 5 |
A1 |
180 |
163 |
1.56 |
|
|
|
| 6 |
A2 |
631 |
570 |
0.00 |
|
|
|
| 7 |
A2 |
165 |
149 |
0.00 |
|
|
|
| 8 |
B1 |
382 |
345 |
1.44 |
|
|
|
| 9 |
B2 |
1346 |
1216 |
48.97 |
|
|
|
| 10 |
B2 |
1051 |
949 |
230.48 |
|
|
|
| 11 |
B2 |
466 |
421 |
0.24 |
|
|
|
| 12 |
B2 |
445 |
402 |
1.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4434.9 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 4006.5 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/CEP-121G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.323 |
|
|
|
| 2 |
C |
0.323 |
|
|
|
| 3 |
F |
-0.251 |
|
|
|
| 4 |
F |
-0.251 |
|
|
|
| 5 |
Cl |
-0.072 |
|
|
|
| 6 |
Cl |
-0.072 |
|
|
|
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 |
-1.014 |
1.014 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-44.171 |
0.000 |
0.000 |
| y |
0.000 |
-45.250 |
0.000 |
| z |
0.000 |
0.000 |
-45.782 |
|
| Traceless |
| | x | y | z |
| x |
1.346 |
0.000 |
0.000 |
| y |
0.000 |
-0.274 |
0.000 |
| z |
0.000 |
0.000 |
-1.071 |
|
| Polar |
| 3z2-r2 | -2.142 |
| x2-y2 | 1.080 |
| 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 |
3.637 |
0.000 |
0.000 |
| y |
0.000 |
8.405 |
0.000 |
| z |
0.000 |
0.000 |
6.361 |
<r2> (average value of r
2) Å
2
| <r2> |
143.490 |
| (<r2>)1/2 |
11.979 |