Vibrational Frequencies calculated at B97D3/6-31G**
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 |
1085 |
1085 |
321.96 |
0.97 |
0.43 |
0.60 |
2 |
A1 |
636 |
636 |
19.21 |
5.05 |
0.00 |
0.00 |
3 |
A1 |
424 |
424 |
2.04 |
9.65 |
0.21 |
0.34 |
4 |
A1 |
254 |
254 |
0.00 |
4.14 |
0.64 |
0.78 |
5 |
A2 |
310 |
310 |
0.00 |
1.88 |
0.75 |
0.86 |
6 |
B1 |
823 |
823 |
457.31 |
1.34 |
0.75 |
0.86 |
7 |
B1 |
407 |
407 |
5.09 |
4.60 |
0.75 |
0.86 |
8 |
B2 |
1178 |
1178 |
236.40 |
0.29 |
0.75 |
0.86 |
9 |
B2 |
421 |
421 |
0.83 |
2.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2768.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2768.7 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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.327 |
|
|
|
2 |
F |
-0.187 |
|
|
|
3 |
F |
-0.187 |
|
|
|
4 |
Cl |
0.024 |
|
|
|
5 |
Cl |
0.024 |
|
|
|
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 |
0.037 |
0.037 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.964 |
0.000 |
0.000 |
y |
0.000 |
-40.203 |
0.000 |
z |
0.000 |
0.000 |
-39.392 |
|
Traceless |
| x | y | z |
x |
0.834 |
0.000 |
0.000 |
y |
0.000 |
-1.025 |
0.000 |
z |
0.000 |
0.000 |
0.191 |
|
Polar |
3z2-r2 | 0.383 |
x2-y2 | 1.240 |
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 |
6.481 |
0.000 |
0.000 |
y |
0.000 |
3.427 |
0.000 |
z |
0.000 |
0.000 |
4.429 |
<r2> (average value of r
2) Å
2
<r2> |
159.577 |
(<r2>)1/2 |
12.632 |