Vibrational Frequencies calculated at mPW1PW91/6-31G**
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 |
3274 |
3115 |
0.25 |
|
|
|
2 |
A1 |
1675 |
1594 |
32.71 |
|
|
|
3 |
A1 |
1186 |
1129 |
1.39 |
|
|
|
4 |
A1 |
606 |
576 |
9.82 |
|
|
|
5 |
A1 |
115 |
110 |
0.03 |
|
|
|
6 |
A2 |
915 |
871 |
0.00 |
|
|
|
7 |
A2 |
389 |
370 |
0.00 |
|
|
|
8 |
B1 |
705 |
671 |
63.75 |
|
|
|
9 |
B2 |
3252 |
3094 |
15.51 |
|
|
|
10 |
B2 |
1293 |
1230 |
37.57 |
|
|
|
11 |
B2 |
777 |
739 |
63.53 |
|
|
|
12 |
B2 |
484 |
460 |
3.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7335.0 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 6979.2 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.132 |
|
|
|
2 |
C |
-0.132 |
|
|
|
3 |
Br |
-0.055 |
|
|
|
4 |
Br |
-0.055 |
|
|
|
5 |
H |
0.187 |
|
|
|
6 |
H |
0.187 |
|
|
|
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 |
1.726 |
1.726 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.609 |
0.000 |
0.000 |
y |
0.000 |
-47.625 |
0.000 |
z |
0.000 |
0.000 |
-41.410 |
|
Traceless |
| x | y | z |
x |
-5.092 |
0.000 |
0.000 |
y |
0.000 |
-2.115 |
0.000 |
z |
0.000 |
0.000 |
7.207 |
|
Polar |
3z2-r2 | 14.414 |
x2-y2 | -1.984 |
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 |
4.352 |
0.000 |
0.000 |
y |
0.000 |
10.943 |
0.000 |
z |
0.000 |
0.000 |
7.861 |
<r2> (average value of r
2) Å
2
<r2> |
280.242 |
(<r2>)1/2 |
16.740 |