Vibrational Frequencies calculated at B2PLYP/6-31G*
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 |
1781 |
1691 |
12.98 |
|
|
|
2 |
A1 |
1199 |
1138 |
312.85 |
|
|
|
3 |
A1 |
570 |
541 |
1.31 |
|
|
|
4 |
A1 |
332 |
315 |
2.57 |
|
|
|
5 |
A1 |
169 |
160 |
1.29 |
|
|
|
6 |
A2 |
522 |
495 |
0.00 |
|
|
|
7 |
A2 |
149 |
141 |
0.00 |
|
|
|
8 |
B1 |
346 |
328 |
0.98 |
|
|
|
9 |
B2 |
1246 |
1182 |
22.07 |
|
|
|
10 |
B2 |
969 |
920 |
176.09 |
|
|
|
11 |
B2 |
436 |
414 |
0.08 |
|
|
|
12 |
B2 |
417 |
396 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4067.6 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 3861.0 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 B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.181 |
|
|
|
2 |
C |
0.181 |
|
|
|
3 |
F |
-0.246 |
|
|
|
4 |
F |
-0.246 |
|
|
|
5 |
Cl |
0.065 |
|
|
|
6 |
Cl |
0.065 |
|
|
|
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 |
-0.705 |
0.705 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.049 |
0.000 |
0.000 |
y |
0.000 |
-45.585 |
0.000 |
z |
0.000 |
0.000 |
-45.695 |
|
Traceless |
| x | y | z |
x |
0.591 |
0.000 |
0.000 |
y |
0.000 |
-0.213 |
0.000 |
z |
0.000 |
0.000 |
-0.378 |
|
Polar |
3z2-r2 | -0.757 |
x2-y2 | 0.536 |
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 |
3.052 |
0.000 |
0.000 |
y |
0.000 |
8.299 |
0.000 |
z |
0.000 |
0.000 |
6.475 |
<r2> (average value of r
2) Å
2
<r2> |
239.212 |
(<r2>)1/2 |
15.466 |