Vibrational Frequencies calculated at B3PW91/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 |
|
A' |
3220 |
3107 |
1.38 |
|
|
|
|
A' |
626 |
604 |
8.53 |
|
|
|
|
A' |
429 |
414 |
28.38 |
|
|
|
|
A' |
186 |
180 |
0.10 |
|
|
|
|
A" |
1162 |
1121 |
54.80 |
|
|
|
|
A" |
777 |
750 |
134.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3200.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3088.5 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.217 |
|
|
|
2 |
H |
0.129 |
|
|
|
3 |
Br |
0.044 |
|
|
|
4 |
Br |
0.044 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.488 |
0.584 |
0.000 |
0.761 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.953 |
-0.957 |
0.000 |
y |
-0.957 |
-40.266 |
0.000 |
z |
0.000 |
0.000 |
-40.529 |
|
Traceless |
| x | y | z |
x |
-2.555 |
-0.957 |
0.000 |
y |
-0.957 |
1.475 |
0.000 |
z |
0.000 |
0.000 |
1.080 |
|
Polar |
3z2-r2 | 2.161 |
x2-y2 | -2.687 |
xy | -0.957 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.303 |
-0.184 |
0.000 |
y |
-0.184 |
4.787 |
0.000 |
z |
0.000 |
0.000 |
9.502 |
<r2> (average value of r
2) Å
2
<r2> |
217.175 |
(<r2>)1/2 |
14.737 |