Vibrational Frequencies calculated at wB97X-D/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 |
691 |
691 |
2.23 |
26609.48 |
0.33 |
0.50 |
| 2 |
A1 |
263 |
263 |
17.14 |
28.26 |
0.59 |
0.74 |
| 3 |
B2 |
713 |
713 |
49.86 |
379.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 833.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 833.7 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/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Br |
1.062 |
|
|
|
| 2 |
O |
-0.531 |
|
|
|
| 3 |
O |
-0.531 |
|
|
|
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 |
3.354 |
3.354 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.205 |
0.000 |
0.000 |
| y |
0.000 |
-34.775 |
0.000 |
| z |
0.000 |
0.000 |
-28.775 |
|
| Traceless |
| | x | y | z |
| x |
4.570 |
0.000 |
0.000 |
| y |
0.000 |
-6.785 |
0.000 |
| z |
0.000 |
0.000 |
2.215 |
|
| Polar |
| 3z2-r2 | 4.429 |
| x2-y2 | 7.570 |
| 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 |
1.173 |
0.000 |
0.000 |
| y |
0.000 |
15.728 |
0.000 |
| z |
0.000 |
0.000 |
2.622 |
<r2> (average value of r
2) Å
2
| <r2> |
64.369 |
| (<r2>)1/2 |
8.023 |