Vibrational Frequencies calculated at ROHF/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 |
A1 |
3249 |
2780 |
34.49 |
|
|
|
2 |
A1 |
1477 |
1264 |
47.48 |
|
|
|
3 |
A1 |
640 |
548 |
26.45 |
|
|
|
4 |
E |
3358 |
2873 |
8.35 |
|
|
|
4 |
E |
3358 |
2873 |
8.35 |
|
|
|
5 |
E |
1612 |
1380 |
5.56 |
|
|
|
5 |
E |
1612 |
1380 |
5.56 |
|
|
|
6 |
E |
1061 |
908 |
6.02 |
|
|
|
6 |
E |
1061 |
908 |
6.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8713.7 cm
-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 7455.5 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 ROHF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.675 |
|
|
|
2 |
Br |
-0.103 |
|
|
|
3 |
H |
0.259 |
|
|
|
4 |
H |
0.259 |
|
|
|
5 |
H |
0.259 |
|
|
|
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 |
-2.222 |
2.222 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.075 |
0.000 |
0.000 |
y |
0.000 |
-26.075 |
-0.001 |
z |
0.000 |
-0.001 |
-22.072 |
|
Traceless |
| x | y | z |
x |
-2.001 |
0.000 |
0.000 |
y |
0.000 |
-2.002 |
-0.001 |
z |
0.000 |
-0.001 |
4.003 |
|
Polar |
3z2-r2 | 8.006 |
x2-y2 | 0.001 |
xy | 0.000 |
xz | 0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
49.074 |
(<r2>)1/2 |
7.005 |