Vibrational Frequencies calculated at wB97X-D/daug-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 |
870 |
870 |
4.02 |
158.65 |
0.22 |
0.36 |
| 2 |
A1 |
328 |
328 |
16.25 |
2.68 |
0.73 |
0.85 |
| 3 |
B2 |
910 |
910 |
48.95 |
22.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1054.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1054.2 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/daug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Br |
1.471 |
|
|
|
| 2 |
O |
-0.736 |
|
|
|
| 3 |
O |
-0.736 |
|
|
|
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 |
2.756 |
2.756 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-27.395 |
0.000 |
0.000 |
| y |
0.000 |
-33.577 |
0.000 |
| z |
0.000 |
0.000 |
-28.324 |
|
| Traceless |
| | x | y | z |
| x |
3.556 |
0.000 |
0.000 |
| y |
0.000 |
-5.717 |
0.000 |
| z |
0.000 |
0.000 |
2.162 |
|
| Polar |
| 3z2-r2 | 4.324 |
| x2-y2 | 6.182 |
| 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 |
3.402 |
0.000 |
0.000 |
| y |
0.000 |
7.908 |
0.000 |
| z |
0.000 |
0.000 |
4.236 |
<r2> (average value of r
2) Å
2
| <r2> |
58.322 |
| (<r2>)1/2 |
7.637 |