Vibrational Frequencies calculated at HF/STO-3G
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 |
2081 |
1699 |
125.96 |
|
|
|
2 |
A1 |
525 |
429 |
7.57 |
|
|
|
3 |
A1 |
206 |
168 |
0.38 |
|
|
|
4 |
B1 |
557 |
455 |
13.41 |
|
|
|
5 |
B2 |
986 |
805 |
345.91 |
|
|
|
6 |
B2 |
424 |
346 |
3.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2389.0 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 1950.6 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 HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.113 |
|
|
|
2 |
O |
-0.173 |
|
|
|
3 |
Br |
0.030 |
|
|
|
4 |
Br |
0.030 |
|
|
|
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 |
-0.419 |
0.419 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.643 |
0.000 |
0.000 |
y |
0.000 |
-43.843 |
0.000 |
z |
0.000 |
0.000 |
-45.637 |
|
Traceless |
| x | y | z |
x |
3.097 |
0.000 |
0.000 |
y |
0.000 |
-0.203 |
0.000 |
z |
0.000 |
0.000 |
-2.894 |
|
Polar |
3z2-r2 | -5.788 |
x2-y2 | 2.200 |
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 |
0.528 |
0.000 |
0.000 |
y |
0.000 |
5.073 |
0.000 |
z |
0.000 |
0.000 |
2.761 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |