Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
| 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' |
1842 |
1823 |
177.10 |
8.39 |
0.20 |
0.33 |
| 2 |
A' |
807 |
799 |
138.19 |
3.48 |
0.33 |
0.50 |
| 3 |
A' |
535 |
529 |
64.77 |
7.25 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 1592.0 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 1575.6 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 PBEPBE/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.187 |
|
|
|
| 2 |
N |
0.203 |
|
|
|
| 3 |
O |
-0.016 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.851 |
0.540 |
0.000 |
1.008 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.804 |
-0.140 |
0.000 |
| y |
-0.140 |
-15.341 |
0.000 |
| z |
0.000 |
0.000 |
-14.031 |
|
| Traceless |
| | x | y | z |
| x |
-1.118 |
-0.140 |
0.000 |
| y |
-0.140 |
-0.424 |
0.000 |
| z |
0.000 |
0.000 |
1.541 |
|
| Polar |
| 3z2-r2 | 3.082 |
| x2-y2 | -0.463 |
| xy | -0.140 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.906 |
0.537 |
0.000 |
| y |
0.537 |
1.903 |
0.000 |
| z |
0.000 |
0.000 |
1.322 |
<r2> (average value of r
2) Å
2
| <r2> |
33.022 |
| (<r2>)1/2 |
5.747 |