Vibrational Frequencies calculated at HF/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1860 |
1675 |
210.54 |
|
|
|
2 |
A' |
1101 |
991 |
15.05 |
|
|
|
3 |
A' |
860 |
774 |
40.00 |
|
|
|
4 |
A' |
723 |
651 |
228.93 |
|
|
|
5 |
A' |
332 |
299 |
3.70 |
|
|
|
6 |
A" |
314 |
283 |
1.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2594.9 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 2336.5 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.171 |
|
|
|
2 |
O |
-0.055 |
|
|
|
3 |
N |
0.373 |
|
|
|
4 |
O |
-0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.093 |
-0.160 |
0.000 |
1.105 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.268 |
-0.343 |
0.000 |
y |
-0.343 |
-23.564 |
0.000 |
z |
0.000 |
0.000 |
-19.706 |
|
Traceless |
| x | y | z |
x |
-0.633 |
-0.343 |
0.000 |
y |
-0.343 |
-2.577 |
0.000 |
z |
0.000 |
0.000 |
3.210 |
|
Polar |
3z2-r2 | 6.420 |
x2-y2 | 1.296 |
xy | -0.343 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.429 |
0.323 |
0.000 |
y |
0.323 |
3.117 |
0.000 |
z |
0.000 |
0.000 |
0.866 |
<r2> (average value of r
2) Å
2
<r2> |
58.891 |
(<r2>)1/2 |
7.674 |