Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
1542 |
1533 |
0.00 |
|
|
|
2 |
Ag |
423 |
421 |
0.00 |
|
|
|
3 |
Ag |
232 |
231 |
0.00 |
|
|
|
4 |
Au |
90 |
89 |
0.00 |
|
|
|
5 |
B1u |
727 |
723 |
77.55 |
|
|
|
6 |
B1u |
305 |
303 |
0.14 |
|
|
|
7 |
B2g |
491 |
488 |
0.00 |
|
|
|
8 |
B2u |
821 |
817 |
241.39 |
|
|
|
9 |
B2u |
173 |
172 |
0.90 |
|
|
|
10 |
B3g |
903 |
898 |
0.00 |
|
|
|
11 |
B3g |
327 |
326 |
0.00 |
|
|
|
12 |
B3u |
279 |
277 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3155.6 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 3138.8 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.305 |
|
|
|
2 |
C |
-0.305 |
|
|
|
3 |
Cl |
0.153 |
|
|
|
4 |
Cl |
0.153 |
|
|
|
5 |
Cl |
0.153 |
|
|
|
6 |
Cl |
0.153 |
|
|
|
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 |
-62.266 |
0.000 |
0.000 |
y |
0.000 |
-59.483 |
0.000 |
z |
0.000 |
0.000 |
-61.422 |
|
Traceless |
| x | y | z |
x |
-1.814 |
0.000 |
0.000 |
y |
0.000 |
2.361 |
0.000 |
z |
0.000 |
0.000 |
-0.547 |
|
Polar |
3z2-r2 | -1.095 |
x2-y2 | -2.783 |
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> |
370.355 |
(<r2>)1/2 |
19.245 |