Vibrational Frequencies calculated at PBEPBE/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 |
1577 |
1568 |
0.00 |
|
|
|
2 |
Ag |
443 |
440 |
0.00 |
|
|
|
3 |
Ag |
232 |
231 |
0.00 |
|
|
|
4 |
Au |
94 |
94 |
0.00 |
|
|
|
5 |
B1u |
759 |
755 |
80.46 |
|
|
|
6 |
B1u |
307 |
305 |
0.09 |
|
|
|
7 |
B2g |
488 |
485 |
0.00 |
|
|
|
8 |
B2u |
881 |
876 |
232.95 |
|
|
|
9 |
B2u |
171 |
170 |
0.84 |
|
|
|
10 |
B3g |
949 |
944 |
0.00 |
|
|
|
11 |
B3g |
337 |
335 |
0.00 |
|
|
|
12 |
B3u |
279 |
278 |
1.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3258.5 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 3239.6 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.085 |
|
|
|
2 |
C |
-0.085 |
|
|
|
3 |
Cl |
0.042 |
|
|
|
4 |
Cl |
0.042 |
|
|
|
5 |
Cl |
0.042 |
|
|
|
6 |
Cl |
0.042 |
|
|
|
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 |
-61.057 |
0.000 |
0.000 |
y |
0.000 |
-57.444 |
0.000 |
z |
0.000 |
0.000 |
-59.312 |
|
Traceless |
| x | y | z |
x |
-2.680 |
0.000 |
0.000 |
y |
0.000 |
2.741 |
0.000 |
z |
0.000 |
0.000 |
-0.061 |
|
Polar |
3z2-r2 | -0.122 |
x2-y2 | -3.614 |
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 |
3.972 |
0.000 |
0.000 |
y |
0.000 |
11.945 |
0.000 |
z |
0.000 |
0.000 |
12.124 |
<r2> (average value of r
2) Å
2
<r2> |
363.460 |
(<r2>)1/2 |
19.065 |