Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3500 |
3365 |
103.65 |
21.74 |
0.29 |
0.45 |
2 |
Σ |
2343 |
2253 |
145.35 |
89.46 |
0.03 |
0.05 |
3 |
Σ |
1107 |
1064 |
84.02 |
10.12 |
0.17 |
0.29 |
4 |
Π |
623 |
599 |
50.09 |
1.03 |
0.75 |
0.86 |
4 |
Π |
623 |
599 |
50.09 |
1.03 |
0.75 |
0.86 |
5 |
Π |
426 |
409 |
0.37 |
6.27 |
0.75 |
0.86 |
5 |
Π |
426 |
409 |
0.37 |
6.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4523.5 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 4349.4 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.368 |
|
|
|
2 |
C |
-0.661 |
|
|
|
3 |
F |
-0.210 |
|
|
|
4 |
H |
0.504 |
|
|
|
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 |
-0.587 |
0.587 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.048 |
0.000 |
0.000 |
y |
0.000 |
-17.048 |
0.000 |
z |
0.000 |
0.000 |
-12.854 |
|
Traceless |
| x | y | z |
x |
-2.097 |
0.000 |
0.000 |
y |
0.000 |
-2.097 |
0.000 |
z |
0.000 |
0.000 |
4.194 |
|
Polar |
3z2-r2 | 8.388 |
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 |
2.834 |
0.000 |
0.000 |
y |
0.000 |
2.834 |
0.000 |
z |
0.000 |
0.000 |
4.904 |
<r2> (average value of r
2) Å
2
<r2> |
37.720 |
(<r2>)1/2 |
6.142 |