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 |
A1 |
1362 |
1226 |
232.60 |
|
|
|
2 |
A1 |
961 |
866 |
206.64 |
|
|
|
3 |
A1 |
682 |
614 |
1.06 |
|
|
|
4 |
B1 |
763 |
687 |
24.68 |
|
|
|
5 |
B2 |
1634 |
1472 |
877.32 |
|
|
|
6 |
B2 |
599 |
539 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2999.9 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 2701.1 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 |
N |
0.592 |
|
|
|
2 |
F |
-0.190 |
|
|
|
3 |
O |
-0.201 |
|
|
|
4 |
O |
-0.201 |
|
|
|
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 |
0.357 |
0.357 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.600 |
0.000 |
0.000 |
y |
0.000 |
-24.925 |
0.000 |
z |
0.000 |
0.000 |
-23.213 |
|
Traceless |
| x | y | z |
x |
4.469 |
0.000 |
0.000 |
y |
0.000 |
-3.518 |
0.000 |
z |
0.000 |
0.000 |
-0.951 |
|
Polar |
3z2-r2 | -1.902 |
x2-y2 | 5.325 |
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 |
0.899 |
0.000 |
0.000 |
y |
0.000 |
4.131 |
0.000 |
z |
0.000 |
0.000 |
2.612 |
<r2> (average value of r
2) Å
2
<r2> |
54.419 |
(<r2>)1/2 |
7.377 |