Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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 |
3258 |
3103 |
0.05 |
|
|
|
2 |
A1 |
1686 |
1606 |
33.19 |
|
|
|
3 |
A1 |
1187 |
1131 |
1.38 |
|
|
|
4 |
A1 |
608 |
580 |
8.94 |
|
|
|
5 |
A1 |
109 |
104 |
0.04 |
|
|
|
6 |
A2 |
916 |
872 |
0.00 |
|
|
|
7 |
A2 |
389 |
370 |
0.00 |
|
|
|
8 |
B1 |
697 |
664 |
61.78 |
|
|
|
9 |
B2 |
3235 |
3082 |
17.04 |
|
|
|
10 |
B2 |
1287 |
1226 |
42.89 |
|
|
|
11 |
B2 |
778 |
742 |
64.85 |
|
|
|
12 |
B2 |
486 |
463 |
2.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7318.0 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 6971.2 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.088 |
|
|
|
2 |
C |
-0.088 |
|
|
|
3 |
Br |
-0.001 |
|
|
|
4 |
Br |
-0.001 |
|
|
|
5 |
H |
0.089 |
|
|
|
6 |
H |
0.089 |
|
|
|
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 |
1.657 |
1.657 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.930 |
0.000 |
0.000 |
y |
0.000 |
-47.790 |
0.000 |
z |
0.000 |
0.000 |
-41.994 |
|
Traceless |
| x | y | z |
x |
-5.038 |
0.000 |
0.000 |
y |
0.000 |
-1.828 |
0.000 |
z |
0.000 |
0.000 |
6.866 |
|
Polar |
3z2-r2 | 13.732 |
x2-y2 | -2.140 |
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 |
3.756 |
0.000 |
0.000 |
y |
0.000 |
10.630 |
0.000 |
z |
0.000 |
0.000 |
7.747 |
<r2> (average value of r
2) Å
2
<r2> |
287.797 |
(<r2>)1/2 |
16.965 |