Vibrational Frequencies calculated at wB97X-D/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 |
1820 |
1726 |
16.16 |
|
|
|
2 |
A1 |
1215 |
1153 |
330.03 |
|
|
|
3 |
A1 |
574 |
544 |
2.03 |
|
|
|
4 |
A1 |
335 |
318 |
2.55 |
|
|
|
5 |
A1 |
171 |
163 |
1.36 |
|
|
|
6 |
A2 |
554 |
525 |
0.00 |
|
|
|
7 |
A2 |
151 |
143 |
0.00 |
|
|
|
8 |
B1 |
358 |
339 |
1.03 |
|
|
|
9 |
B2 |
1268 |
1203 |
32.35 |
|
|
|
10 |
B2 |
973 |
923 |
182.21 |
|
|
|
11 |
B2 |
436 |
414 |
0.04 |
|
|
|
12 |
B2 |
420 |
399 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4137.7 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 3924.6 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 wB97X-D/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.169 |
|
|
|
2 |
C |
0.169 |
|
|
|
3 |
F |
-0.236 |
|
|
|
4 |
F |
-0.236 |
|
|
|
5 |
Cl |
0.067 |
|
|
|
6 |
Cl |
0.067 |
|
|
|
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 |
-0.570 |
0.570 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.804 |
0.000 |
0.000 |
y |
0.000 |
-45.326 |
0.000 |
z |
0.000 |
0.000 |
-45.294 |
|
Traceless |
| x | y | z |
x |
0.505 |
0.000 |
0.000 |
y |
0.000 |
-0.277 |
0.000 |
z |
0.000 |
0.000 |
-0.229 |
|
Polar |
3z2-r2 | -0.457 |
x2-y2 | 0.521 |
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 |
3.076 |
0.000 |
0.000 |
y |
0.000 |
8.338 |
0.000 |
z |
0.000 |
0.000 |
6.426 |
<r2> (average value of r
2) Å
2
<r2> |
237.513 |
(<r2>)1/2 |
15.411 |