Vibrational Frequencies calculated at B1B95/STO-3G
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 |
3713 |
3279 |
195.65 |
|
|
|
2 |
Σ |
2412 |
2130 |
3.95 |
|
|
|
3 |
Σ |
635 |
561 |
3.34 |
|
|
|
4 |
Π |
743 |
656 |
17.25 |
|
|
|
4 |
Π |
743 |
656 |
17.25 |
|
|
|
5 |
Π |
342 |
302 |
0.64 |
|
|
|
5 |
Π |
342 |
302 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4465.5 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 3943.1 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 B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.124 |
|
|
|
2 |
C |
-0.147 |
|
|
|
3 |
Br |
0.149 |
|
|
|
4 |
H |
0.123 |
|
|
|
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 |
-0.191 |
0.191 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.292 |
0.000 |
0.000 |
y |
0.000 |
-27.292 |
0.000 |
z |
0.000 |
0.000 |
-22.643 |
|
Traceless |
| x | y | z |
x |
-2.324 |
0.000 |
0.000 |
y |
0.000 |
-2.324 |
0.000 |
z |
0.000 |
0.000 |
4.649 |
|
Polar |
3z2-r2 | 9.297 |
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 |
0.425 |
0.000 |
0.000 |
y |
0.000 |
0.425 |
0.000 |
z |
0.000 |
0.000 |
5.139 |
<r2> (average value of r
2) Å
2
<r2> |
83.505 |
(<r2>)1/2 |
9.138 |