Vibrational Frequencies calculated at PBEPBE/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 |
A' |
1894 |
1868 |
335.89 |
|
|
|
2 |
A' |
1090 |
1075 |
396.57 |
|
|
|
3 |
A' |
732 |
722 |
93.49 |
|
|
|
4 |
A' |
472 |
466 |
1.87 |
|
|
|
5 |
A' |
396 |
390 |
0.87 |
|
|
|
6 |
A" |
641 |
632 |
13.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2612.2 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 2576.4 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.406 |
|
|
|
2 |
O |
-0.289 |
|
|
|
3 |
Cl |
0.046 |
|
|
|
4 |
F |
-0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.674 |
-0.750 |
0.000 |
1.008 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.771 |
1.408 |
0.000 |
y |
1.408 |
-28.504 |
0.000 |
z |
0.000 |
0.000 |
-26.549 |
|
Traceless |
| x | y | z |
x |
-1.244 |
1.408 |
0.000 |
y |
1.408 |
-0.844 |
0.000 |
z |
0.000 |
0.000 |
2.089 |
|
Polar |
3z2-r2 | 4.178 |
x2-y2 | -0.267 |
xy | 1.408 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.197 |
-0.008 |
0.000 |
y |
-0.008 |
5.160 |
0.000 |
z |
0.000 |
0.000 |
1.941 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |