Vibrational Frequencies calculated at B3LYP/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3496 |
3359 |
93.62 |
|
|
|
2 |
Σ |
2202 |
2116 |
21.29 |
|
|
|
3 |
Σ |
601 |
577 |
1.83 |
|
|
|
4 |
Π |
703 |
675 |
38.89 |
|
|
|
4 |
Π |
703 |
675 |
38.89 |
|
|
|
5 |
Π |
384 |
369 |
7.49 |
|
|
|
5 |
Π |
384 |
369 |
7.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4236.7 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 4070.6 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.209 |
|
|
|
2 |
C |
0.111 |
|
|
|
3 |
Br |
-0.065 |
|
|
|
4 |
H |
0.163 |
|
|
|
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 |
-0.239 |
0.239 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.077 |
0.000 |
0.000 |
y |
0.000 |
-30.077 |
0.000 |
z |
0.000 |
0.000 |
-21.916 |
|
Traceless |
| x | y | z |
x |
-4.081 |
0.000 |
0.000 |
y |
0.000 |
-4.081 |
0.000 |
z |
0.000 |
0.000 |
8.161 |
|
Polar |
3z2-r2 | 16.323 |
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 |
2.706 |
0.000 |
0.000 |
y |
0.000 |
2.706 |
0.000 |
z |
0.000 |
0.000 |
8.647 |
<r2> (average value of r
2) Å
2
<r2> |
84.326 |
(<r2>)1/2 |
9.183 |