Vibrational Frequencies calculated at LSDA/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 |
A1 |
1901 |
1866 |
289.61 |
|
|
|
| 2 |
A1 |
442 |
434 |
5.68 |
|
|
|
| 3 |
A1 |
189 |
185 |
0.25 |
|
|
|
| 4 |
B1 |
519 |
509 |
1.54 |
|
|
|
| 5 |
B2 |
753 |
739 |
450.00 |
|
|
|
| 6 |
B2 |
341 |
335 |
2.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2072.2 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 2033.4 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 LSDA/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.279 |
|
|
|
| 2 |
O |
-0.253 |
|
|
|
| 3 |
Br |
-0.013 |
|
|
|
| 4 |
Br |
-0.013 |
|
|
|
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 |
-1.207 |
1.207 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.878 |
0.000 |
0.000 |
| y |
0.000 |
-43.676 |
0.000 |
| z |
0.000 |
0.000 |
-48.953 |
|
| Traceless |
| | x | y | z |
| x |
0.436 |
0.000 |
0.000 |
| y |
0.000 |
3.740 |
0.000 |
| z |
0.000 |
0.000 |
-4.176 |
|
| Polar |
| 3z2-r2 | -8.352 |
| x2-y2 | -2.202 |
| 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 |
4.054 |
0.000 |
0.000 |
| y |
0.000 |
10.071 |
0.000 |
| z |
0.000 |
0.000 |
6.816 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |