Vibrational Frequencies calculated at TPSSh/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 |
3225 |
3094 |
2.27 |
|
|
|
2 |
A1 |
530 |
509 |
1.13 |
|
|
|
3 |
A1 |
220 |
211 |
0.01 |
|
|
|
4 |
E |
1160 |
1113 |
40.13 |
|
|
|
4 |
E |
1160 |
1113 |
40.04 |
|
|
|
5 |
E |
628 |
603 |
123.94 |
|
|
|
5 |
E |
628 |
603 |
123.83 |
|
|
|
6 |
E |
154 |
148 |
0.00 |
|
|
|
6 |
E |
154 |
148 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3929.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 3769.9 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 TPSSh/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.237 |
|
|
|
2 |
H |
0.283 |
|
|
|
3 |
Br |
-0.015 |
|
|
|
4 |
Br |
-0.015 |
|
|
|
5 |
Br |
-0.015 |
|
|
|
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 |
0.972 |
0.972 |
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 |
10.496 |
0.000 |
0.000 |
y |
0.000 |
10.495 |
0.000 |
z |
0.000 |
0.000 |
6.098 |
<r2> (average value of r
2) Å
2
<r2> |
400.772 |
(<r2>)1/2 |
20.019 |