Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
3173 |
3059 |
2.15 |
|
|
|
2 |
A' |
1329 |
1282 |
16.42 |
|
|
|
3 |
A' |
1075 |
1036 |
217.73 |
|
|
|
4 |
A' |
724 |
698 |
48.54 |
|
|
|
5 |
A' |
450 |
434 |
1.49 |
|
|
|
6 |
A' |
274 |
265 |
0.04 |
|
|
|
7 |
A" |
1267 |
1222 |
64.96 |
|
|
|
8 |
A" |
774 |
746 |
276.75 |
|
|
|
9 |
A" |
360 |
347 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4712.9 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 4544.2 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.137 |
|
|
|
2 |
H |
0.224 |
|
|
|
3 |
F |
-0.191 |
|
|
|
4 |
Cl |
0.052 |
|
|
|
5 |
Cl |
0.052 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.311 |
0.572 |
0.000 |
1.430 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.581 |
-2.164 |
0.000 |
y |
-2.164 |
-36.271 |
0.000 |
z |
0.000 |
0.000 |
-36.870 |
|
Traceless |
| x | y | z |
x |
-0.010 |
-2.164 |
0.000 |
y |
-2.164 |
0.454 |
0.000 |
z |
0.000 |
0.000 |
-0.444 |
|
Polar |
3z2-r2 | -0.888 |
x2-y2 | -0.309 |
xy | -2.164 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.291 |
0.194 |
0.000 |
y |
0.194 |
5.079 |
0.000 |
z |
0.000 |
0.000 |
7.217 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |