Vibrational Frequencies calculated at B3PW91/cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1836 |
1766 |
325.34 |
|
|
|
| 2 |
A' |
890 |
856 |
166.37 |
|
|
|
| 3 |
A' |
627 |
603 |
247.08 |
|
|
|
| 4 |
A' |
416 |
400 |
51.36 |
|
|
|
| 5 |
A' |
233 |
224 |
0.13 |
|
|
|
| 6 |
A" |
174 |
167 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2088.0 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 2007.9 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 B3PW91/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Br |
0.145 |
|
|
|
| 2 |
O |
-0.253 |
|
|
|
| 3 |
N |
0.164 |
|
|
|
| 4 |
O |
-0.055 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.038 |
-0.802 |
0.000 |
0.803 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.575 |
1.381 |
0.000 |
| y |
1.381 |
-33.380 |
0.000 |
| z |
0.000 |
0.000 |
-33.333 |
|
| Traceless |
| | x | y | z |
| x |
-0.218 |
1.381 |
0.000 |
| y |
1.381 |
0.074 |
0.000 |
| z |
0.000 |
0.000 |
0.144 |
|
| Polar |
| 3z2-r2 | 0.288 |
| x2-y2 | -0.195 |
| xy | 1.381 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.532 |
2.697 |
0.000 |
| y |
2.697 |
6.374 |
0.000 |
| z |
0.000 |
0.000 |
3.166 |
<r2> (average value of r
2) Å
2
| <r2> |
144.405 |
| (<r2>)1/2 |
12.017 |