Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
| 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' |
1949 |
1888 |
266.88 |
8.51 |
0.19 |
0.31 |
| 2 |
A' |
778 |
754 |
175.41 |
3.17 |
0.36 |
0.53 |
| 3 |
A' |
518 |
502 |
139.61 |
11.08 |
0.30 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 1622.5 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 1572.1 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 B3LYP/aug-cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.330 |
|
|
|
| 2 |
N |
0.492 |
|
|
|
| 3 |
O |
-0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.391 |
1.118 |
0.000 |
1.785 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.721 |
-0.453 |
0.000 |
| y |
-0.453 |
-16.077 |
0.000 |
| z |
0.000 |
0.000 |
-14.551 |
|
| Traceless |
| | x | y | z |
| x |
-1.406 |
-0.453 |
0.000 |
| y |
-0.453 |
-0.441 |
0.000 |
| z |
0.000 |
0.000 |
1.847 |
|
| Polar |
| 3z2-r2 | 3.695 |
| x2-y2 | -0.644 |
| xy | -0.453 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.395 |
0.662 |
0.000 |
| y |
0.662 |
2.511 |
0.000 |
| z |
0.000 |
0.000 |
1.763 |
<r2> (average value of r
2) Å
2
| <r2> |
33.377 |
| (<r2>)1/2 |
5.777 |