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' |
3162 |
3049 |
12.19 |
|
|
|
2 |
A' |
1327 |
1279 |
74.36 |
|
|
|
3 |
A' |
1099 |
1060 |
244.46 |
|
|
|
4 |
A' |
791 |
762 |
169.43 |
|
|
|
5 |
A' |
582 |
561 |
7.16 |
|
|
|
6 |
A' |
401 |
386 |
0.09 |
|
|
|
7 |
A" |
1363 |
1314 |
18.85 |
|
|
|
8 |
A" |
1113 |
1074 |
263.98 |
|
|
|
9 |
A" |
358 |
345 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5097.6 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 4915.1 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 |
0.264 |
|
|
|
2 |
H |
0.179 |
|
|
|
3 |
Cl |
0.028 |
|
|
|
4 |
F |
-0.236 |
|
|
|
5 |
F |
-0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.165 |
1.095 |
0.000 |
1.598 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.527 |
-1.127 |
0.000 |
y |
-1.127 |
-29.722 |
0.000 |
z |
0.000 |
0.000 |
-30.735 |
|
Traceless |
| x | y | z |
x |
3.702 |
-1.127 |
0.000 |
y |
-1.127 |
-1.091 |
0.000 |
z |
0.000 |
0.000 |
-2.611 |
|
Polar |
3z2-r2 | -5.221 |
x2-y2 | 3.195 |
xy | -1.127 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.336 |
0.891 |
0.000 |
y |
0.891 |
4.056 |
0.000 |
z |
0.000 |
0.000 |
3.478 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |