Vibrational Frequencies calculated at B1B95/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 |
A1 |
727 |
696 |
157.41 |
|
|
|
2 |
A1 |
430 |
411 |
0.36 |
|
|
|
3 |
A1 |
248 |
237 |
0.19 |
|
|
|
4 |
E |
778 |
745 |
152.68 |
|
|
|
4 |
E |
778 |
745 |
152.61 |
|
|
|
5 |
E |
294 |
281 |
0.08 |
|
|
|
5 |
E |
294 |
281 |
0.08 |
|
|
|
6 |
E |
188 |
180 |
0.00 |
|
|
|
6 |
E |
188 |
180 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1962.5 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1878.3 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 B1B95/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.046 |
|
|
|
2 |
Br |
0.048 |
|
|
|
3 |
Cl |
-0.000 |
|
|
|
4 |
Cl |
-0.000 |
|
|
|
5 |
Cl |
-0.000 |
|
|
|
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 |
0.077 |
0.077 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.109 |
0.000 |
0.000 |
y |
0.000 |
-60.109 |
0.000 |
z |
0.000 |
0.000 |
-59.279 |
|
Traceless |
| x | y | z |
x |
-0.415 |
0.000 |
0.000 |
y |
0.000 |
-0.415 |
0.000 |
z |
0.000 |
0.000 |
0.829 |
|
Polar |
3z2-r2 | 1.659 |
x2-y2 | 0.000 |
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 |
9.227 |
0.000 |
0.000 |
y |
0.000 |
9.228 |
-0.001 |
z |
0.000 |
-0.001 |
10.423 |
<r2> (average value of r
2) Å
2
<r2> |
311.468 |
(<r2>)1/2 |
17.648 |