Vibrational Frequencies calculated at B3LYP/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 |
3130 |
3026 |
45.31 |
66.33 |
0.21 |
0.35 |
2 |
A1 |
1132 |
1095 |
114.04 |
3.20 |
0.01 |
0.01 |
3 |
A1 |
692 |
669 |
14.24 |
1.92 |
0.46 |
0.63 |
4 |
E |
1398 |
1352 |
61.53 |
3.73 |
0.75 |
0.86 |
4 |
E |
1398 |
1352 |
61.52 |
3.73 |
0.75 |
0.86 |
5 |
E |
1147 |
1109 |
295.16 |
2.49 |
0.75 |
0.86 |
5 |
E |
1147 |
1109 |
295.17 |
2.49 |
0.75 |
0.86 |
6 |
E |
502 |
486 |
2.33 |
1.36 |
0.75 |
0.86 |
6 |
E |
502 |
486 |
2.33 |
1.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5523.9 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5340.5 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.504 |
|
|
|
2 |
H |
0.089 |
|
|
|
3 |
F |
-0.198 |
|
|
|
4 |
F |
-0.198 |
|
|
|
5 |
F |
-0.198 |
|
|
|
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 |
1.605 |
1.605 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.045 |
0.000 |
0.000 |
y |
0.000 |
-22.045 |
0.000 |
z |
0.000 |
0.000 |
-18.393 |
|
Traceless |
| x | y | z |
x |
-1.826 |
0.000 |
0.000 |
y |
0.000 |
-1.826 |
0.000 |
z |
0.000 |
0.000 |
3.652 |
|
Polar |
3z2-r2 | 7.304 |
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 |
1.998 |
0.000 |
0.000 |
y |
0.000 |
1.998 |
0.000 |
z |
0.000 |
0.000 |
1.831 |
<r2> (average value of r
2) Å
2
<r2> |
58.878 |
(<r2>)1/2 |
7.673 |