Vibrational Frequencies calculated at TPSSh/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 |
837 |
811 |
3.87 |
57.34 |
0.22 |
0.36 |
2 |
A1 |
322 |
312 |
14.53 |
4.70 |
0.70 |
0.82 |
3 |
B2 |
881 |
854 |
41.46 |
16.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1020.2 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 987.8 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 TPSSh/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
0.811 |
|
|
|
2 |
O |
-0.406 |
|
|
|
3 |
O |
-0.406 |
|
|
|
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 |
2.593 |
2.593 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.424 |
0.000 |
0.000 |
y |
0.000 |
6.542 |
0.000 |
z |
0.000 |
0.000 |
3.397 |
<r2> (average value of r
2) Å
2
<r2> |
57.883 |
(<r2>)1/2 |
7.608 |