Vibrational Frequencies calculated at HF/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 |
A' |
3376 |
3067 |
0.91 |
94.93 |
0.26 |
0.42 |
2 |
A' |
649 |
590 |
9.88 |
7.62 |
0.22 |
0.36 |
3 |
A' |
503 |
457 |
18.51 |
10.73 |
0.10 |
0.19 |
4 |
A' |
195 |
177 |
0.11 |
4.04 |
0.53 |
0.69 |
5 |
A" |
1292 |
1174 |
87.66 |
1.21 |
0.75 |
0.86 |
6 |
A" |
823 |
747 |
101.31 |
5.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3418.4 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 3105.6 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.246 |
|
|
|
2 |
H |
0.191 |
|
|
|
3 |
Br |
0.028 |
|
|
|
4 |
Br |
0.028 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.458 |
0.982 |
0.000 |
1.084 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.918 |
-0.927 |
0.000 |
y |
-0.927 |
-40.846 |
0.000 |
z |
0.000 |
0.000 |
-42.549 |
|
Traceless |
| x | y | z |
x |
-2.221 |
-0.927 |
0.000 |
y |
-0.927 |
2.387 |
0.000 |
z |
0.000 |
0.000 |
-0.167 |
|
Polar |
3z2-r2 | -0.333 |
x2-y2 | -3.072 |
xy | -0.927 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.331 |
-0.165 |
0.000 |
y |
-0.165 |
4.673 |
0.000 |
z |
0.000 |
0.000 |
8.809 |
<r2> (average value of r
2) Å
2
<r2> |
218.541 |
(<r2>)1/2 |
14.783 |