Vibrational Frequencies calculated at HF/CEP-121G
| 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 |
1878 |
1713 |
499.79 |
|
|
|
| 2 |
A1 |
433 |
395 |
6.54 |
|
|
|
| 3 |
A1 |
186 |
169 |
0.01 |
|
|
|
| 4 |
B1 |
538 |
491 |
11.45 |
|
|
|
| 5 |
B2 |
811 |
740 |
516.90 |
|
|
|
| 6 |
B2 |
381 |
348 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2113.5 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1928.6 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/CEP-121G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.270 |
|
|
|
| 2 |
O |
-0.112 |
|
|
|
| 3 |
Br |
0.191 |
|
|
|
| 4 |
Br |
0.191 |
|
|
|
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 |
-1.737 |
1.737 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-40.528 |
0.000 |
0.000 |
| y |
0.000 |
-39.764 |
0.000 |
| z |
0.000 |
0.000 |
-45.930 |
|
| Traceless |
| | x | y | z |
| x |
2.319 |
0.000 |
0.000 |
| y |
0.000 |
3.465 |
0.000 |
| z |
0.000 |
0.000 |
-5.784 |
|
| Polar |
| 3z2-r2 | -11.568 |
| x2-y2 | -0.764 |
| 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 |
1.641 |
0.000 |
0.000 |
| y |
0.000 |
9.792 |
0.000 |
| z |
0.000 |
0.000 |
5.558 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |