Vibrational Frequencies calculated at HF/aug-cc-pVTZ
| 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 |
3317 |
3020 |
0.77 |
|
|
|
| 2 |
A1 |
1815 |
1653 |
68.35 |
|
|
|
| 3 |
A1 |
1523 |
1387 |
0.00 |
|
|
|
| 4 |
A1 |
644 |
586 |
16.32 |
|
|
|
| 5 |
A1 |
318 |
289 |
0.02 |
|
|
|
| 6 |
A2 |
772 |
703 |
0.00 |
|
|
|
| 7 |
B1 |
1053 |
958 |
46.18 |
|
|
|
| 8 |
B1 |
516 |
469 |
6.23 |
|
|
|
| 9 |
B2 |
3411 |
3105 |
0.00 |
|
|
|
| 10 |
B2 |
1204 |
1096 |
89.07 |
|
|
|
| 11 |
B2 |
863 |
786 |
83.50 |
|
|
|
| 12 |
B2 |
404 |
368 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7920.0 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 7210.3 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/aug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.991 |
|
|
|
| 2 |
C |
0.449 |
|
|
|
| 3 |
H |
0.468 |
|
|
|
| 4 |
H |
0.468 |
|
|
|
| 5 |
Cl |
-0.197 |
|
|
|
| 6 |
Cl |
-0.197 |
|
|
|
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 |
1.630 |
1.630 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-38.865 |
0.000 |
0.000 |
| y |
0.000 |
-36.978 |
0.000 |
| z |
0.000 |
0.000 |
-33.844 |
|
| Traceless |
| | x | y | z |
| x |
-3.454 |
0.000 |
0.000 |
| y |
0.000 |
-0.624 |
0.000 |
| z |
0.000 |
0.000 |
4.077 |
|
| Polar |
| 3z2-r2 | 8.155 |
| x2-y2 | -1.887 |
| 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 |
5.448 |
0.000 |
0.000 |
| y |
0.000 |
8.441 |
0.000 |
| z |
0.000 |
0.000 |
9.203 |
<r2> (average value of r
2) Å
2
| <r2> |
134.303 |
| (<r2>)1/2 |
11.589 |