Vibrational Frequencies calculated at B3LYP/CEP-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 |
A1 |
1000 |
969 |
494.54 |
|
|
|
2 |
A1 |
657 |
636 |
37.08 |
|
|
|
3 |
A1 |
273 |
264 |
0.39 |
|
|
|
4 |
E |
1070 |
1036 |
265.94 |
|
|
|
4 |
E |
1070 |
1036 |
265.98 |
|
|
|
5 |
E |
473 |
458 |
3.30 |
|
|
|
5 |
E |
473 |
458 |
3.31 |
|
|
|
6 |
E |
250 |
242 |
0.17 |
|
|
|
6 |
E |
250 |
242 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2757.8 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 2670.6 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.027 |
|
|
|
2 |
I |
0.308 |
|
|
|
3 |
F |
-0.094 |
|
|
|
4 |
F |
-0.094 |
|
|
|
5 |
F |
-0.094 |
|
|
|
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 |
2.207 |
2.207 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.945 |
0.000 |
0.000 |
y |
0.000 |
-42.945 |
0.000 |
z |
0.000 |
0.000 |
-40.036 |
|
Traceless |
| x | y | z |
x |
-1.455 |
0.000 |
0.000 |
y |
0.000 |
-1.455 |
0.000 |
z |
0.000 |
0.000 |
2.909 |
|
Polar |
3z2-r2 | 5.818 |
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 |
2.654 |
0.000 |
0.000 |
y |
0.000 |
2.654 |
0.000 |
z |
0.000 |
0.000 |
7.594 |
<r2> (average value of r
2) Å
2
<r2> |
134.393 |
(<r2>)1/2 |
11.593 |