Vibrational Frequencies calculated at HF/LANL2DZ
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 |
806 |
725 |
3.82 |
|
|
|
2 |
A1 |
78 |
70 |
1.29 |
|
|
|
3 |
A1 |
51 |
46 |
0.25 |
|
|
|
4 |
E |
95 |
86 |
0.15 |
|
|
|
4 |
E |
95 |
86 |
0.15 |
|
|
|
5 |
E |
60 |
54 |
5.79 |
|
|
|
5 |
E |
60 |
54 |
5.79 |
|
|
|
6 |
E |
22 |
20 |
0.29 |
|
|
|
6 |
E |
22 |
20 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 645.0 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 580.5 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.306 |
|
|
|
2 |
Cl |
0.410 |
|
|
|
3 |
O |
-0.035 |
|
|
|
4 |
O |
-0.035 |
|
|
|
5 |
O |
-0.035 |
|
|
|
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 |
-0.989 |
0.989 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.098 |
0.000 |
0.000 |
y |
0.000 |
-32.098 |
0.000 |
z |
0.000 |
0.000 |
-34.542 |
|
Traceless |
| x | y | z |
x |
1.222 |
0.000 |
0.000 |
y |
0.000 |
1.222 |
0.000 |
z |
0.000 |
0.000 |
-2.444 |
|
Polar |
3z2-r2 | -4.887 |
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 |
2.391 |
0.000 |
0.000 |
y |
0.000 |
2.391 |
0.000 |
z |
0.000 |
0.000 |
3.973 |
<r2> (average value of r
2) Å
2
<r2> |
202.501 |
(<r2>)1/2 |
14.230 |