Vibrational Frequencies calculated at HF/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 |
3446 |
3095 |
14.16 |
|
|
|
| 2 |
A1 |
1839 |
1651 |
41.56 |
|
|
|
| 3 |
A1 |
1304 |
1171 |
0.08 |
|
|
|
| 4 |
A1 |
775 |
696 |
29.05 |
|
|
|
| 5 |
A1 |
178 |
160 |
0.46 |
|
|
|
| 6 |
A2 |
1009 |
906 |
0.00 |
|
|
|
| 7 |
A2 |
437 |
392 |
0.00 |
|
|
|
| 8 |
B1 |
794 |
713 |
79.41 |
|
|
|
| 9 |
B2 |
3412 |
3064 |
9.86 |
|
|
|
| 10 |
B2 |
1421 |
1276 |
48.41 |
|
|
|
| 11 |
B2 |
926 |
832 |
101.86 |
|
|
|
| 12 |
B2 |
600 |
539 |
6.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8069.9 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 7246.8 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-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.147 |
|
|
|
| 2 |
C |
-0.147 |
|
|
|
| 3 |
H |
0.249 |
|
|
|
| 4 |
H |
0.249 |
|
|
|
| 5 |
Cl |
-0.102 |
|
|
|
| 6 |
Cl |
-0.102 |
|
|
|
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 |
2.385 |
2.385 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-37.658 |
0.000 |
0.000 |
| y |
0.000 |
-36.889 |
0.000 |
| z |
0.000 |
0.000 |
-32.015 |
|
| Traceless |
| | x | y | z |
| x |
-3.206 |
0.000 |
0.000 |
| y |
0.000 |
-2.052 |
0.000 |
| z |
0.000 |
0.000 |
5.258 |
|
| Polar |
| 3z2-r2 | 10.516 |
| x2-y2 | -0.769 |
| 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 |
2.647 |
0.000 |
0.000 |
| y |
0.000 |
8.424 |
0.000 |
| z |
0.000 |
0.000 |
5.926 |
<r2> (average value of r
2) Å
2
| <r2> |
84.027 |
| (<r2>)1/2 |
9.167 |