Vibrational Frequencies calculated at PBE1PBE/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 |
1264 |
1212 |
129.03 |
4.77 |
0.33 |
0.50 |
2 |
A1 |
684 |
655 |
4.05 |
1.56 |
0.52 |
0.69 |
3 |
B2 |
1157 |
1109 |
374.59 |
4.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1552.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 1487.9 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.201 |
|
|
|
2 |
F |
-0.101 |
|
|
|
3 |
F |
-0.101 |
|
|
|
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 |
-0.657 |
0.657 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.094 |
0.000 |
0.000 |
y |
0.000 |
-15.800 |
0.000 |
z |
0.000 |
0.000 |
-16.964 |
|
Traceless |
| x | y | z |
x |
2.288 |
0.000 |
0.000 |
y |
0.000 |
-0.271 |
0.000 |
z |
0.000 |
0.000 |
-2.017 |
|
Polar |
3z2-r2 | -4.033 |
x2-y2 | 1.706 |
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 |
1.528 |
0.000 |
0.000 |
y |
0.000 |
2.211 |
0.000 |
z |
0.000 |
0.000 |
1.523 |
<r2> (average value of r
2) Å
2
<r2> |
31.604 |
(<r2>)1/2 |
5.622 |