Vibrational Frequencies calculated at B1B95/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 |
1932 |
1857 |
369.25 |
|
|
|
2 |
A1 |
439 |
422 |
6.98 |
|
|
|
3 |
A1 |
183 |
176 |
0.20 |
|
|
|
4 |
B1 |
524 |
504 |
2.86 |
|
|
|
5 |
B2 |
766 |
736 |
494.06 |
|
|
|
6 |
B2 |
352 |
339 |
3.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2097.6 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 2016.2 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.015 |
|
|
|
2 |
O |
-0.080 |
|
|
|
3 |
Br |
0.032 |
|
|
|
4 |
Br |
0.032 |
|
|
|
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 |
-1.092 |
1.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.120 |
0.000 |
0.000 |
y |
0.000 |
-44.116 |
0.000 |
z |
0.000 |
0.000 |
-48.958 |
|
Traceless |
| x | y | z |
x |
0.417 |
0.000 |
0.000 |
y |
0.000 |
3.423 |
0.000 |
z |
0.000 |
0.000 |
-3.840 |
|
Polar |
3z2-r2 | -7.681 |
x2-y2 | -2.004 |
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 |
3.348 |
0.000 |
0.000 |
y |
0.000 |
9.719 |
0.000 |
z |
0.000 |
0.000 |
6.234 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |