Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
1804 |
1804 |
18.97 |
|
|
|
2 |
A1 |
1188 |
1188 |
371.13 |
|
|
|
3 |
A1 |
571 |
571 |
1.54 |
|
|
|
4 |
A1 |
339 |
339 |
2.89 |
|
|
|
5 |
A1 |
174 |
174 |
1.50 |
|
|
|
6 |
A2 |
575 |
575 |
0.00 |
|
|
|
7 |
A2 |
150 |
150 |
0.00 |
|
|
|
8 |
B1 |
356 |
356 |
0.44 |
|
|
|
9 |
B2 |
1231 |
1231 |
36.19 |
|
|
|
10 |
B2 |
968 |
968 |
201.25 |
|
|
|
11 |
B2 |
435 |
435 |
0.07 |
|
|
|
12 |
B2 |
423 |
423 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4106.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4106.2 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 wB97X-D/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.150 |
|
|
|
2 |
C |
0.150 |
|
|
|
3 |
F |
-0.165 |
|
|
|
4 |
F |
-0.165 |
|
|
|
5 |
Cl |
0.015 |
|
|
|
6 |
Cl |
0.015 |
|
|
|
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 |
-0.794 |
0.794 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.672 |
0.000 |
0.000 |
y |
0.000 |
-46.466 |
0.000 |
z |
0.000 |
0.000 |
-46.241 |
|
Traceless |
| x | y | z |
x |
0.681 |
0.000 |
0.000 |
y |
0.000 |
-0.509 |
0.000 |
z |
0.000 |
0.000 |
-0.173 |
|
Polar |
3z2-r2 | -0.345 |
x2-y2 | 0.794 |
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 |
2.932 |
0.000 |
0.000 |
y |
0.000 |
8.400 |
0.000 |
z |
0.000 |
0.000 |
6.640 |
<r2> (average value of r
2) Å
2
<r2> |
237.512 |
(<r2>)1/2 |
15.411 |