Vibrational Frequencies calculated at B3LYP/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3191 |
3085 |
0.23 |
|
|
|
2 |
A' |
1195 |
1155 |
42.47 |
|
|
|
3 |
A' |
692 |
669 |
143.43 |
|
|
|
4 |
A' |
589 |
569 |
32.98 |
|
|
|
5 |
A' |
329 |
318 |
0.05 |
|
|
|
6 |
A' |
220 |
213 |
0.21 |
|
|
|
7 |
A" |
1249 |
1207 |
24.52 |
|
|
|
8 |
A" |
724 |
700 |
184.99 |
|
|
|
9 |
A" |
215 |
207 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4200.8 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 4061.4 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.363 |
|
|
|
2 |
H |
0.254 |
|
|
|
3 |
Br |
0.058 |
|
|
|
4 |
Cl |
0.025 |
|
|
|
5 |
Cl |
0.025 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.881 |
0.770 |
0.000 |
1.170 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.239 |
-0.357 |
0.000 |
y |
-0.357 |
-50.405 |
0.000 |
z |
0.000 |
0.000 |
-51.004 |
|
Traceless |
| x | y | z |
x |
2.466 |
-0.357 |
0.000 |
y |
-0.357 |
-0.784 |
0.000 |
z |
0.000 |
0.000 |
-1.682 |
|
Polar |
3z2-r2 | -3.364 |
x2-y2 | 2.166 |
xy | -0.357 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.706 |
2.065 |
0.000 |
y |
2.065 |
7.470 |
0.000 |
z |
0.000 |
0.000 |
7.868 |
<r2> (average value of r
2) Å
2
<r2> |
239.117 |
(<r2>)1/2 |
15.463 |