Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
2035 |
1934 |
434.02 |
6.14 |
0.28 |
0.44 |
2 |
A1 |
1004 |
954 |
47.77 |
6.47 |
0.09 |
0.17 |
3 |
A1 |
581 |
552 |
5.04 |
1.09 |
0.75 |
0.86 |
4 |
B1 |
781 |
742 |
34.90 |
0.84 |
0.75 |
0.86 |
5 |
B2 |
1326 |
1260 |
405.49 |
0.33 |
0.75 |
0.86 |
6 |
B2 |
622 |
592 |
8.85 |
2.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3174.6 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3016.8 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.373 |
|
|
|
2 |
C |
0.785 |
|
|
|
3 |
F |
-0.206 |
|
|
|
4 |
F |
-0.206 |
|
|
|
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 |
-1.202 |
1.202 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.282 |
0.000 |
0.000 |
y |
0.000 |
-20.315 |
0.000 |
z |
0.000 |
0.000 |
-22.498 |
|
Traceless |
| x | y | z |
x |
3.124 |
0.000 |
0.000 |
y |
0.000 |
0.075 |
0.000 |
z |
0.000 |
0.000 |
-3.199 |
|
Polar |
3z2-r2 | -6.398 |
x2-y2 | 2.033 |
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 |
1.297 |
0.000 |
0.000 |
y |
0.000 |
1.964 |
0.000 |
z |
0.000 |
0.000 |
2.624 |
<r2> (average value of r
2) Å
2
<r2> |
54.235 |
(<r2>)1/2 |
7.364 |