Vibrational Frequencies calculated at B1B95/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 |
A1 |
728 |
700 |
182.76 |
|
|
|
2 |
A1 |
430 |
413 |
0.42 |
|
|
|
3 |
A1 |
249 |
240 |
0.33 |
|
|
|
4 |
E |
781 |
751 |
177.36 |
|
|
|
4 |
E |
781 |
751 |
177.33 |
|
|
|
5 |
E |
298 |
286 |
0.09 |
|
|
|
5 |
E |
298 |
286 |
0.09 |
|
|
|
6 |
E |
193 |
185 |
0.00 |
|
|
|
6 |
E |
193 |
185 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1975.2 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1898.5 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.347 |
|
|
|
2 |
Br |
0.109 |
|
|
|
3 |
Cl |
0.079 |
|
|
|
4 |
Cl |
0.079 |
|
|
|
5 |
Cl |
0.079 |
|
|
|
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 |
0.145 |
0.145 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.963 |
0.000 |
0.000 |
y |
0.000 |
-59.963 |
0.000 |
z |
0.000 |
0.000 |
-58.917 |
|
Traceless |
| x | y | z |
x |
-0.523 |
0.000 |
0.000 |
y |
0.000 |
-0.523 |
0.000 |
z |
0.000 |
0.000 |
1.046 |
|
Polar |
3z2-r2 | 2.091 |
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 |
7.777 |
0.000 |
0.000 |
y |
0.000 |
7.778 |
-0.000 |
z |
0.000 |
-0.000 |
8.892 |
<r2> (average value of r
2) Å
2
<r2> |
314.043 |
(<r2>)1/2 |
17.721 |