Vibrational Frequencies calculated at LSDA/aug-cc-pVDZ
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 |
1827 |
1806 |
455.40 |
|
|
|
2 |
A1 |
785 |
776 |
83.14 |
|
|
|
3 |
A1 |
545 |
539 |
0.03 |
|
|
|
4 |
E |
872 |
862 |
306.33 |
|
|
|
4 |
E |
872 |
862 |
306.30 |
|
|
|
5 |
E |
533 |
527 |
35.59 |
|
|
|
5 |
E |
533 |
527 |
35.59 |
|
|
|
6 |
E |
391 |
386 |
0.24 |
|
|
|
6 |
E |
391 |
386 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3373.8 cm
-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 3335.7 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
1.191 |
|
|
|
2 |
O |
-0.299 |
|
|
|
3 |
F |
-0.297 |
|
|
|
4 |
F |
-0.297 |
|
|
|
5 |
F |
-0.297 |
|
|
|
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 |
0.187 |
0.187 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.913 |
0.000 |
0.000 |
y |
0.000 |
-25.913 |
0.000 |
z |
0.000 |
0.000 |
-26.453 |
|
Traceless |
| x | y | z |
x |
0.270 |
0.000 |
0.000 |
y |
0.000 |
0.270 |
0.000 |
z |
0.000 |
0.000 |
-0.540 |
|
Polar |
3z2-r2 | -1.079 |
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 |
3.583 |
0.000 |
0.000 |
y |
0.000 |
3.583 |
0.000 |
z |
0.000 |
0.000 |
4.010 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |