Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
771 |
734 |
137.93 |
|
|
|
2 |
A1 |
397 |
378 |
0.07 |
|
|
|
3 |
A1 |
256 |
244 |
0.01 |
|
|
|
4 |
A1 |
165 |
157 |
0.01 |
|
|
|
5 |
A2 |
189 |
180 |
0.00 |
|
|
|
6 |
B1 |
731 |
697 |
131.27 |
|
|
|
7 |
B1 |
238 |
227 |
0.00 |
|
|
|
8 |
B2 |
797 |
759 |
133.87 |
|
|
|
9 |
B2 |
275 |
262 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1910.0 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1818.9 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.527 |
|
|
|
2 |
Cl |
0.179 |
|
|
|
3 |
Cl |
0.179 |
|
|
|
4 |
Br |
0.084 |
|
|
|
5 |
Br |
0.084 |
|
|
|
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 |
-0.242 |
0.242 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-65.285 |
0.000 |
0.000 |
y |
0.000 |
-66.986 |
0.000 |
z |
0.000 |
0.000 |
-66.217 |
|
Traceless |
| x | y | z |
x |
1.316 |
0.000 |
0.000 |
y |
0.000 |
-1.235 |
0.000 |
z |
0.000 |
0.000 |
-0.081 |
|
Polar |
3z2-r2 | -0.162 |
x2-y2 | 1.701 |
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 |
11.494 |
0.000 |
0.000 |
y |
0.000 |
10.110 |
0.000 |
z |
0.000 |
0.000 |
10.754 |
<r2> (average value of r
2) Å
2
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