Vibrational Frequencies calculated at PBEPBE/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3425 |
3386 |
102.94 |
|
|
|
2 |
Σ |
2121 |
2097 |
41.35 |
|
|
|
3 |
Σ |
604 |
597 |
2.68 |
|
|
|
4 |
Π |
647 |
640 |
50.80 |
|
|
|
4 |
Π |
647 |
640 |
50.80 |
|
|
|
5 |
Π |
456 |
450 |
14.47 |
|
|
|
5 |
Π |
456 |
450 |
14.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4177.2 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 4129.6 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.313 |
|
|
|
2 |
C |
0.067 |
|
|
|
3 |
Br |
0.037 |
|
|
|
4 |
H |
0.208 |
|
|
|
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 |
-0.091 |
0.091 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.028 |
0.000 |
0.000 |
y |
0.000 |
-31.028 |
0.000 |
z |
0.000 |
0.000 |
-22.638 |
|
Traceless |
| x | y | z |
x |
-4.195 |
0.000 |
0.000 |
y |
0.000 |
-4.195 |
0.000 |
z |
0.000 |
0.000 |
8.389 |
|
Polar |
3z2-r2 | 16.779 |
x2-y2 | 0.000 |
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 |
3.617 |
0.000 |
0.000 |
y |
0.000 |
3.617 |
0.000 |
z |
0.000 |
0.000 |
10.116 |
<r2> (average value of r
2) Å
2
<r2> |
85.119 |
(<r2>)1/2 |
9.226 |