Vibrational Frequencies calculated at B3PW91/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3126 |
2996 |
38.67 |
|
|
|
2 |
A' |
1201 |
1151 |
84.89 |
|
|
|
3 |
A' |
1012 |
970 |
11.97 |
|
|
|
4 |
A' |
540 |
518 |
3.99 |
|
|
|
5 |
A" |
1375 |
1318 |
102.65 |
|
|
|
6 |
A" |
1221 |
1170 |
167.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4237.2 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 4061.0 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.357 |
|
|
|
2 |
H |
0.119 |
|
|
|
3 |
F |
-0.238 |
|
|
|
4 |
F |
-0.238 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.644 |
1.054 |
0.000 |
1.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.928 |
-0.820 |
0.000 |
y |
-0.820 |
-14.364 |
0.000 |
z |
0.000 |
0.000 |
-16.762 |
|
Traceless |
| x | y | z |
x |
0.636 |
-0.820 |
0.000 |
y |
-0.820 |
1.481 |
0.000 |
z |
0.000 |
0.000 |
-2.116 |
|
Polar |
3z2-r2 | -4.233 |
x2-y2 | -0.563 |
xy | -0.820 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.434 |
-0.286 |
0.000 |
y |
-0.286 |
1.812 |
0.000 |
z |
0.000 |
0.000 |
2.038 |
<r2> (average value of r
2) Å
2
<r2> |
36.185 |
(<r2>)1/2 |
6.015 |