Vibrational Frequencies calculated at BLYP/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 |
A' |
3203 |
3190 |
0.15 |
|
|
|
2 |
A' |
3103 |
3091 |
2.78 |
|
|
|
3 |
A' |
1647 |
1640 |
155.75 |
|
|
|
4 |
A' |
1368 |
1363 |
2.73 |
|
|
|
5 |
A' |
1129 |
1125 |
194.23 |
|
|
|
6 |
A' |
918 |
914 |
52.63 |
|
|
|
7 |
A' |
642 |
640 |
60.81 |
|
|
|
8 |
A' |
414 |
412 |
0.29 |
|
|
|
9 |
A' |
361 |
360 |
0.03 |
|
|
|
10 |
A" |
810 |
807 |
61.59 |
|
|
|
11 |
A" |
692 |
690 |
0.28 |
|
|
|
12 |
A" |
504 |
502 |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7395.3 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 7366.5 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 BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.115 |
|
|
|
2 |
C |
-0.187 |
|
|
|
3 |
F |
-0.159 |
|
|
|
4 |
Cl |
-0.038 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
H |
0.135 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.111 |
0.849 |
0.000 |
1.398 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.235 |
-1.164 |
0.000 |
y |
-1.164 |
-27.736 |
0.000 |
z |
0.000 |
0.000 |
-30.929 |
|
Traceless |
| x | y | z |
x |
0.097 |
-1.164 |
0.000 |
y |
-1.164 |
2.346 |
0.000 |
z |
0.000 |
0.000 |
-2.443 |
|
Polar |
3z2-r2 | -4.887 |
x2-y2 | -1.499 |
xy | -1.164 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.909 |
-0.837 |
0.000 |
y |
-0.837 |
7.244 |
0.000 |
z |
0.000 |
0.000 |
2.449 |
<r2> (average value of r
2) Å
2
<r2> |
97.957 |
(<r2>)1/2 |
9.897 |