Vibrational Frequencies calculated at LSDA/aug-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' |
288 |
285 |
0.00 |
|
|
|
2 |
A2" |
372 |
368 |
0.00 |
|
|
|
3 |
E' |
839 |
832 |
259.52 |
|
|
|
3 |
E' |
839 |
832 |
259.53 |
|
|
|
4 |
E' |
148 |
147 |
0.09 |
|
|
|
4 |
E' |
148 |
147 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1317.2 cm
-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 1304.8 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 LSDA/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.376 |
|
|
|
2 |
Br |
0.125 |
|
|
|
3 |
Br |
0.125 |
|
|
|
4 |
Br |
0.125 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.084 |
0.000 |
0.000 |
y |
0.000 |
-59.084 |
0.000 |
z |
0.000 |
0.000 |
-59.638 |
|
Traceless |
| x | y | z |
x |
0.277 |
0.000 |
0.000 |
y |
0.000 |
0.277 |
0.000 |
z |
0.000 |
0.000 |
-0.554 |
|
Polar |
3z2-r2 | -1.109 |
x2-y2 | 0.000 |
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 |
13.748 |
0.000 |
0.000 |
y |
0.000 |
13.748 |
0.000 |
z |
0.000 |
0.000 |
8.470 |
<r2> (average value of r
2) Å
2
<r2> |
409.198 |
(<r2>)1/2 |
20.229 |