Vibrational Frequencies calculated at BLYP/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 |
A1 |
3034 |
3017 |
26.49 |
77.73 |
0.18 |
0.31 |
2 |
A1 |
1074 |
1068 |
84.12 |
6.18 |
0.02 |
0.05 |
3 |
A1 |
657 |
653 |
9.60 |
2.50 |
0.24 |
0.39 |
4 |
E |
1326 |
1319 |
25.33 |
2.20 |
0.75 |
0.86 |
4 |
E |
1326 |
1319 |
25.33 |
2.20 |
0.75 |
0.86 |
5 |
E |
1048 |
1042 |
309.73 |
2.02 |
0.75 |
0.86 |
5 |
E |
1048 |
1042 |
309.74 |
2.02 |
0.75 |
0.86 |
6 |
E |
474 |
472 |
1.00 |
0.99 |
0.75 |
0.86 |
6 |
E |
474 |
472 |
1.00 |
0.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5230.0 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5201.2 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 BLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.918 |
|
|
|
2 |
H |
0.162 |
|
|
|
3 |
F |
-0.360 |
|
|
|
4 |
F |
-0.360 |
|
|
|
5 |
F |
-0.360 |
|
|
|
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 |
1.619 |
1.619 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.703 |
0.000 |
0.000 |
y |
0.000 |
-22.703 |
0.000 |
z |
0.000 |
0.000 |
-19.045 |
|
Traceless |
| x | y | z |
x |
-1.829 |
0.000 |
0.000 |
y |
0.000 |
-1.829 |
0.000 |
z |
0.000 |
0.000 |
3.658 |
|
Polar |
3z2-r2 | 7.317 |
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 |
3.011 |
0.000 |
0.000 |
y |
0.000 |
3.011 |
0.000 |
z |
0.000 |
0.000 |
2.719 |
<r2> (average value of r
2) Å
2
<r2> |
60.341 |
(<r2>)1/2 |
7.768 |