Vibrational Frequencies calculated at B3LYPultrafine/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 |
A1 |
836 |
808 |
3.89 |
70.67 |
0.23 |
0.37 |
2 |
A1 |
326 |
315 |
15.98 |
4.49 |
0.71 |
0.83 |
3 |
B2 |
880 |
851 |
38.16 |
18.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1021.0 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 987.0 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
0.855 |
|
|
|
2 |
O |
-0.428 |
|
|
|
3 |
O |
-0.428 |
|
|
|
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 |
2.750 |
2.750 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.019 |
0.000 |
0.000 |
y |
0.000 |
-33.284 |
0.000 |
z |
0.000 |
0.000 |
-27.924 |
|
Traceless |
| x | y | z |
x |
3.585 |
0.000 |
0.000 |
y |
0.000 |
-5.812 |
0.000 |
z |
0.000 |
0.000 |
2.228 |
|
Polar |
3z2-r2 | 4.455 |
x2-y2 | 6.265 |
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 |
2.408 |
0.000 |
0.000 |
y |
0.000 |
6.617 |
0.000 |
z |
0.000 |
0.000 |
3.383 |
<r2> (average value of r
2) Å
2
<r2> |
57.953 |
(<r2>)1/2 |
7.613 |