Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
0 |
1 |
1 |
0.00 |
|
|
|
1 |
0.64 |
|
|
0.00 |
|
|
|
1 |
0.04 |
|
|
0.00 |
|
|
|
1 |
0 |
|
|
0.00 |
|
|
|
1 |
0 |
|
|
-0.27 |
|
|
|
1 |
0 |
|
|
0.55 |
|
|
|
1 |
0 |
|
|
0.04 |
|
|
|
1 |
0 |
|
|
0.00 |
|
|
|
1 |
0 |
|
|
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 0.3 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 0.3 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.343 |
|
|
|
2 |
C |
-0.159 |
|
|
|
3 |
F |
-0.421 |
|
|
|
4 |
H |
0.237 |
|
|
|
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 |
-0.798 |
0.798 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.090 |
0.000 |
0.000 |
y |
0.000 |
-17.090 |
0.000 |
z |
0.000 |
0.000 |
-12.913 |
|
Traceless |
| x | y | z |
x |
-2.088 |
0.000 |
0.000 |
y |
0.000 |
-2.088 |
0.000 |
z |
0.000 |
0.000 |
4.176 |
|
Polar |
3z2-r2 | 8.353 |
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 |
2.617 |
0.000 |
0.000 |
y |
0.000 |
2.617 |
0.000 |
z |
0.000 |
0.000 |
4.493 |
<r2> (average value of r
2) Å
2
<r2> |
36.976 |
(<r2>)1/2 |
6.081 |