Vibrational Frequencies calculated at LSDA/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 |
A1 |
1087 |
1075 |
29.95 |
|
|
|
2 |
A1 |
695 |
688 |
10.86 |
|
|
|
3 |
E |
1265 |
1251 |
328.94 |
|
|
|
3 |
E |
1265 |
1251 |
328.96 |
|
|
|
4 |
E |
502 |
496 |
1.16 |
|
|
|
4 |
E |
502 |
496 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2657.2 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 2628.3 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 LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.241 |
|
|
|
2 |
F |
-0.080 |
|
|
|
3 |
F |
-0.080 |
|
|
|
4 |
F |
-0.080 |
|
|
|
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 |
0.070 |
0.070 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.640 |
0.000 |
0.000 |
y |
0.000 |
-20.640 |
0.000 |
z |
0.000 |
0.000 |
-19.718 |
|
Traceless |
| x | y | z |
x |
-0.461 |
0.000 |
0.000 |
y |
0.000 |
-0.461 |
0.000 |
z |
0.000 |
0.000 |
0.922 |
|
Polar |
3z2-r2 | 1.844 |
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 |
2.444 |
0.000 |
0.000 |
y |
0.000 |
2.444 |
-0.000 |
z |
0.000 |
-0.000 |
1.791 |
<r2> (average value of r
2) Å
2
<r2> |
55.700 |
(<r2>)1/2 |
7.463 |