Vibrational Frequencies calculated at B3LYP/TZVP
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 |
1622 |
1566 |
0.00 |
|
|
|
2 |
Ag |
441 |
426 |
0.00 |
|
|
|
3 |
Ag |
239 |
230 |
0.00 |
|
|
|
4 |
Au |
97 |
93 |
0.00 |
|
|
|
5 |
B1u |
762 |
735 |
79.84 |
|
|
|
6 |
B1u |
313 |
302 |
0.13 |
|
|
|
7 |
B2g |
542 |
524 |
0.00 |
|
|
|
8 |
B2u |
866 |
836 |
218.41 |
|
|
|
9 |
B2u |
178 |
172 |
0.98 |
|
|
|
10 |
B3g |
957 |
924 |
0.00 |
|
|
|
11 |
B3g |
342 |
331 |
0.00 |
|
|
|
12 |
B3u |
291 |
281 |
0.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3324.6 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 3209.6 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.035 |
|
|
|
2 |
C |
-0.035 |
|
|
|
3 |
Cl |
0.017 |
|
|
|
4 |
Cl |
0.017 |
|
|
|
5 |
Cl |
0.017 |
|
|
|
6 |
Cl |
0.017 |
|
|
|
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 |
-61.677 |
0.000 |
0.000 |
y |
0.000 |
-58.857 |
0.000 |
z |
0.000 |
0.000 |
-60.936 |
|
Traceless |
| x | y | z |
x |
-1.780 |
0.000 |
0.000 |
y |
0.000 |
2.449 |
0.000 |
z |
0.000 |
0.000 |
-0.669 |
|
Polar |
3z2-r2 | -1.338 |
x2-y2 | -2.820 |
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 |
5.303 |
0.000 |
0.000 |
y |
0.000 |
12.144 |
0.000 |
z |
0.000 |
0.000 |
12.433 |
<r2> (average value of r
2) Å
2
<r2> |
363.581 |
(<r2>)1/2 |
19.068 |