Vibrational Frequencies calculated at BLYP/6-311G**
| 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 |
1539 |
1533 |
0.00 |
|
|
|
| 2 |
Ag |
420 |
419 |
0.00 |
|
|
|
| 3 |
Ag |
235 |
234 |
0.00 |
|
|
|
| 4 |
Au |
90 |
90 |
0.00 |
|
|
|
| 5 |
B1u |
722 |
720 |
80.11 |
|
|
|
| 6 |
B1u |
306 |
305 |
0.57 |
|
|
|
| 7 |
B2g |
501 |
499 |
0.00 |
|
|
|
| 8 |
B2u |
808 |
805 |
253.41 |
|
|
|
| 9 |
B2u |
175 |
174 |
0.98 |
|
|
|
| 10 |
B3g |
890 |
887 |
0.00 |
|
|
|
| 11 |
B3g |
326 |
325 |
0.00 |
|
|
|
| 12 |
B3u |
281 |
280 |
1.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3147.2 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 3135.0 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/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.133 |
|
|
|
| 2 |
C |
-0.133 |
|
|
|
| 3 |
Cl |
0.067 |
|
|
|
| 4 |
Cl |
0.067 |
|
|
|
| 5 |
Cl |
0.067 |
|
|
|
| 6 |
Cl |
0.067 |
|
|
|
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 |
-63.010 |
0.000 |
0.000 |
| y |
0.000 |
-59.702 |
0.000 |
| z |
0.000 |
0.000 |
-61.700 |
|
| Traceless |
| | x | y | z |
| x |
-2.308 |
0.000 |
0.000 |
| y |
0.000 |
2.652 |
0.000 |
| z |
0.000 |
0.000 |
-0.344 |
|
| Polar |
| 3z2-r2 | -0.688 |
| x2-y2 | -3.307 |
| 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 |
3.926 |
0.000 |
0.000 |
| y |
0.000 |
12.836 |
0.000 |
| z |
0.000 |
0.000 |
13.038 |
<r2> (average value of r
2) Å
2
| <r2> |
369.908 |
| (<r2>)1/2 |
19.233 |