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 |
Ag |
1368 |
1249 |
0.00 |
|
|
|
2 |
Ag |
1141 |
1042 |
0.00 |
|
|
|
3 |
Ag |
699 |
638 |
0.00 |
|
|
|
4 |
Ag |
451 |
412 |
0.00 |
|
|
|
5 |
Ag |
365 |
333 |
0.00 |
|
|
|
6 |
Ag |
262 |
239 |
0.00 |
|
|
|
7 |
Au |
1255 |
1146 |
385.48 |
|
|
|
8 |
Au |
376 |
343 |
2.42 |
|
|
|
9 |
Au |
233 |
212 |
4.59 |
|
|
|
10 |
Au |
69 |
63 |
0.87 |
|
|
|
11 |
Bg |
1253 |
1143 |
0.00 |
|
|
|
12 |
Bg |
558 |
509 |
0.00 |
|
|
|
13 |
Bg |
327 |
299 |
0.00 |
|
|
|
14 |
Bu |
1180 |
1077 |
383.17 |
|
|
|
15 |
Bu |
888 |
810 |
318.49 |
|
|
|
16 |
Bu |
591 |
539 |
27.46 |
|
|
|
17 |
Bu |
440 |
402 |
14.70 |
|
|
|
18 |
Bu |
171 |
156 |
2.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5813.5 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 5304.8 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 |
0.227 |
|
|
|
2 |
C |
0.227 |
|
|
|
3 |
Cl |
0.179 |
|
|
|
4 |
Cl |
0.179 |
|
|
|
5 |
F |
-0.203 |
|
|
|
6 |
F |
-0.203 |
|
|
|
7 |
F |
-0.203 |
|
|
|
8 |
F |
-0.203 |
|
|
|
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 |
-53.573 |
-2.099 |
0.000 |
y |
-2.099 |
-59.690 |
0.000 |
z |
0.000 |
0.000 |
-60.294 |
|
Traceless |
| x | y | z |
x |
6.419 |
-2.099 |
0.000 |
y |
-2.099 |
-2.757 |
0.000 |
z |
0.000 |
0.000 |
-3.663 |
|
Polar |
3z2-r2 | -7.325 |
x2-y2 | 6.117 |
xy | -2.099 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.009 |
-0.587 |
0.000 |
y |
-0.587 |
4.409 |
0.000 |
z |
0.000 |
0.000 |
4.315 |
<r2> (average value of r
2) Å
2
<r2> |
198.638 |
(<r2>)1/2 |
14.094 |