Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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' |
1133 |
1089 |
266.24 |
|
|
|
2 |
A' |
852 |
819 |
386.75 |
|
|
|
3 |
A' |
655 |
629 |
12.59 |
|
|
|
4 |
A' |
439 |
422 |
0.78 |
|
|
|
5 |
A' |
345 |
332 |
0.30 |
|
|
|
6 |
A' |
214 |
206 |
0.02 |
|
|
|
7 |
A" |
1215 |
1168 |
170.81 |
|
|
|
8 |
A" |
408 |
392 |
0.25 |
|
|
|
9 |
A" |
295 |
283 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2776.8 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 2669.6 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.145 |
|
|
|
2 |
Br |
0.028 |
|
|
|
3 |
Cl |
-0.093 |
|
|
|
4 |
F |
-0.040 |
|
|
|
5 |
F |
-0.040 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.074 |
-0.177 |
0.000 |
0.192 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.648 |
-0.599 |
0.000 |
y |
-0.599 |
-44.173 |
0.000 |
z |
0.000 |
0.000 |
-45.988 |
|
Traceless |
| x | y | z |
x |
0.432 |
-0.599 |
0.000 |
y |
-0.599 |
1.146 |
0.000 |
z |
0.000 |
0.000 |
-1.577 |
|
Polar |
3z2-r2 | -3.155 |
x2-y2 | -0.476 |
xy | -0.599 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.229 |
-1.195 |
0.000 |
y |
-1.195 |
7.210 |
0.000 |
z |
0.000 |
0.000 |
5.209 |
<r2> (average value of r
2) Å
2
<r2> |
207.436 |
(<r2>)1/2 |
14.403 |