Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ
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 |
1648 |
1584 |
0.00 |
|
|
|
2 |
Ag |
463 |
445 |
0.00 |
|
|
|
3 |
Ag |
239 |
230 |
0.00 |
|
|
|
4 |
Au |
102 |
98 |
0.00 |
|
|
|
5 |
B1u |
800 |
769 |
74.57 |
|
|
|
6 |
B1u |
317 |
305 |
0.03 |
|
|
|
7 |
B2g |
556 |
534 |
0.00 |
|
|
|
8 |
B2u |
929 |
893 |
197.93 |
|
|
|
9 |
B2u |
178 |
171 |
0.81 |
|
|
|
10 |
B3g |
1006 |
967 |
0.00 |
|
|
|
11 |
B3g |
354 |
340 |
0.00 |
|
|
|
12 |
B3u |
297 |
286 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3444.3 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3310.4 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 HSEh1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.053 |
|
|
|
2 |
C |
0.053 |
|
|
|
3 |
Cl |
-0.027 |
|
|
|
4 |
Cl |
-0.027 |
|
|
|
5 |
Cl |
-0.027 |
|
|
|
6 |
Cl |
-0.027 |
|
|
|
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 |
-60.976 |
0.000 |
0.000 |
y |
0.000 |
-58.201 |
0.000 |
z |
0.000 |
0.000 |
-60.000 |
|
Traceless |
| x | y | z |
x |
-1.876 |
0.000 |
0.000 |
y |
0.000 |
2.287 |
0.000 |
z |
0.000 |
0.000 |
-0.411 |
|
Polar |
3z2-r2 | -0.822 |
x2-y2 | -2.775 |
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 |
5.720 |
0.000 |
0.000 |
y |
0.000 |
12.492 |
0.000 |
z |
0.000 |
0.000 |
13.273 |
<r2> (average value of r
2) Å
2
<r2> |
354.794 |
(<r2>)1/2 |
18.836 |