Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
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 |
1550 |
1547 |
0.00 |
|
|
|
2 |
Ag |
423 |
422 |
0.00 |
|
|
|
3 |
Ag |
227 |
226 |
0.00 |
|
|
|
4 |
Au |
91 |
90 |
0.00 |
|
|
|
5 |
B1u |
727 |
725 |
73.62 |
|
|
|
6 |
B1u |
298 |
298 |
0.06 |
|
|
|
7 |
B2g |
496 |
495 |
0.00 |
|
|
|
8 |
B2u |
822 |
820 |
209.87 |
|
|
|
9 |
B2u |
167 |
167 |
0.78 |
|
|
|
10 |
B3g |
888 |
886 |
0.00 |
|
|
|
11 |
B3g |
326 |
325 |
0.00 |
|
|
|
12 |
B3u |
276 |
276 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3144.7 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 3138.7 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.122 |
|
|
|
2 |
C |
0.122 |
|
|
|
3 |
Cl |
-0.061 |
|
|
|
4 |
Cl |
-0.061 |
|
|
|
5 |
Cl |
-0.061 |
|
|
|
6 |
Cl |
-0.061 |
|
|
|
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 |
-62.219 |
0.000 |
0.000 |
y |
0.000 |
-59.206 |
0.000 |
z |
0.000 |
0.000 |
-61.191 |
|
Traceless |
| x | y | z |
x |
-2.021 |
0.000 |
0.000 |
y |
0.000 |
2.500 |
0.000 |
z |
0.000 |
0.000 |
-0.479 |
|
Polar |
3z2-r2 | -0.958 |
x2-y2 | -3.014 |
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 |
8.072 |
0.000 |
0.000 |
y |
0.000 |
14.748 |
0.000 |
z |
0.000 |
0.000 |
15.787 |
<r2> (average value of r
2) Å
2
<r2> |
370.856 |
(<r2>)1/2 |
19.258 |