Vibrational Frequencies calculated at BLYP/6-31G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
1596 |
1583 |
0.00 |
|
|
|
| 2 |
Ag |
391 |
388 |
0.00 |
|
|
|
| 3 |
Ag |
220 |
218 |
0.00 |
|
|
|
| 4 |
Au |
88 |
87 |
0.00 |
|
|
|
| 5 |
B1u |
681 |
675 |
75.19 |
|
|
|
| 6 |
B1u |
285 |
283 |
0.00 |
|
|
|
| 7 |
B2g |
503 |
499 |
0.00 |
|
|
|
| 8 |
B2u |
775 |
769 |
226.39 |
|
|
|
| 9 |
B2u |
166 |
165 |
1.54 |
|
|
|
| 10 |
B3g |
855 |
849 |
0.00 |
|
|
|
| 11 |
B3g |
315 |
313 |
0.00 |
|
|
|
| 12 |
B3u |
269 |
267 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3071.0 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 3047.6 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 BLYP/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.336 |
|
|
|
| 2 |
C |
-0.336 |
|
|
|
| 3 |
Cl |
0.168 |
|
|
|
| 4 |
Cl |
0.168 |
|
|
|
| 5 |
Cl |
0.168 |
|
|
|
| 6 |
Cl |
0.168 |
|
|
|
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 |
-61.791 |
0.000 |
0.000 |
| y |
0.000 |
-60.290 |
0.000 |
| z |
0.000 |
0.000 |
-61.311 |
|
| Traceless |
| | x | y | z |
| x |
-0.991 |
0.000 |
0.000 |
| y |
0.000 |
1.261 |
0.000 |
| z |
0.000 |
0.000 |
-0.270 |
|
| Polar |
| 3z2-r2 | -0.540 |
| x2-y2 | -1.501 |
| 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 |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
388.143 |
| (<r2>)1/2 |
19.701 |