Vibrational Frequencies calculated at PM6
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 |
2695 |
2864 |
100.24 |
|
|
|
2 |
A1 |
1221 |
1297 |
22.18 |
|
|
|
3 |
A1 |
593 |
630 |
9.04 |
|
|
|
4 |
A1 |
158 |
168 |
0.02 |
|
|
|
5 |
A2 |
983 |
1044 |
0.00 |
|
|
|
6 |
B1 |
2635 |
2799 |
152.49 |
|
|
|
7 |
B1 |
760 |
807 |
23.74 |
|
|
|
8 |
B2 |
1142 |
1214 |
6.52 |
|
|
|
9 |
B2 |
708 |
752 |
109.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5447.3 cm
-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 5787.2 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 PM6
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.239 |
|
|
|
2 |
H |
0.195 |
|
|
|
3 |
H |
0.195 |
|
|
|
4 |
Br |
-0.076 |
|
|
|
5 |
Br |
-0.076 |
|
|
|
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 |
1.380 |
1.380 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.180 |
0.000 |
0.000 |
y |
0.000 |
7.868 |
0.000 |
z |
0.000 |
0.000 |
3.268 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |