Vibrational Frequencies calculated at B1B95/6-311G*
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 |
1115 |
1069 |
550.71 |
1.61 |
0.70 |
0.82 |
2 |
A1 |
795 |
763 |
48.25 |
4.45 |
0.01 |
0.01 |
3 |
A1 |
476 |
456 |
0.38 |
5.63 |
0.39 |
0.56 |
4 |
E |
1258 |
1206 |
353.24 |
0.34 |
0.75 |
0.86 |
4 |
E |
1258 |
1206 |
353.25 |
0.34 |
0.75 |
0.86 |
5 |
E |
566 |
542 |
2.78 |
1.54 |
0.75 |
0.86 |
5 |
E |
566 |
542 |
2.78 |
1.54 |
0.75 |
0.86 |
6 |
E |
351 |
336 |
0.07 |
1.80 |
0.75 |
0.86 |
6 |
E |
351 |
336 |
0.07 |
1.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3368.1 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 3228.7 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.521 |
|
|
|
2 |
Cl |
-0.045 |
|
|
|
3 |
F |
-0.159 |
|
|
|
4 |
F |
-0.159 |
|
|
|
5 |
F |
-0.159 |
|
|
|
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 |
0.203 |
0.203 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.328 |
0.000 |
0.000 |
y |
0.000 |
-33.328 |
0.000 |
z |
0.000 |
0.000 |
-31.757 |
|
Traceless |
| x | y | z |
x |
-0.785 |
0.000 |
0.000 |
y |
0.000 |
-0.785 |
0.000 |
z |
0.000 |
0.000 |
1.571 |
|
Polar |
3z2-r2 | 3.142 |
x2-y2 | 0.000 |
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 |
2.504 |
0.000 |
0.000 |
y |
0.000 |
2.504 |
0.000 |
z |
0.000 |
0.000 |
4.348 |
<r2> (average value of r
2) Å
2
<r2> |
113.916 |
(<r2>)1/2 |
10.673 |