Vibrational Frequencies calculated at B3PW91/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1111 |
1070 |
348.60 |
|
|
|
2 |
A' |
852 |
820 |
463.40 |
|
|
|
3 |
A' |
651 |
627 |
14.89 |
|
|
|
4 |
A' |
440 |
424 |
0.77 |
|
|
|
5 |
A' |
332 |
320 |
0.94 |
|
|
|
6 |
A' |
217 |
209 |
0.10 |
|
|
|
7 |
A" |
1186 |
1142 |
239.56 |
|
|
|
8 |
A" |
411 |
395 |
0.28 |
|
|
|
9 |
A" |
296 |
285 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2747.8 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2646.4 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.249 |
|
|
|
2 |
Br |
0.044 |
|
|
|
3 |
Cl |
0.005 |
|
|
|
4 |
F |
-0.149 |
|
|
|
5 |
F |
-0.149 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.143 |
-0.396 |
0.000 |
0.421 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.435 |
-0.795 |
0.000 |
y |
-0.795 |
-45.024 |
0.000 |
z |
0.000 |
0.000 |
-47.194 |
|
Traceless |
| x | y | z |
x |
0.674 |
-0.795 |
0.000 |
y |
-0.795 |
1.291 |
0.000 |
z |
0.000 |
0.000 |
-1.965 |
|
Polar |
3z2-r2 | -3.930 |
x2-y2 | -0.412 |
xy | -0.795 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.202 |
-1.368 |
0.000 |
y |
-1.368 |
6.375 |
0.000 |
z |
0.000 |
0.000 |
3.688 |
<r2> (average value of r
2) Å
2
<r2> |
211.203 |
(<r2>)1/2 |
14.533 |