Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
| 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' |
1850 |
1820 |
182.31 |
8.80 |
0.24 |
0.39 |
| 2 |
A' |
818 |
804 |
147.77 |
4.35 |
0.33 |
0.49 |
| 3 |
A' |
533 |
524 |
52.86 |
7.08 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1600.3 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 1573.9 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 PBEPBEultrafine/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.237 |
|
|
|
| 2 |
N |
0.319 |
|
|
|
| 3 |
O |
-0.082 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.826 |
0.573 |
0.000 |
1.006 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.949 |
-0.114 |
0.000 |
| y |
-0.114 |
-15.355 |
0.000 |
| z |
0.000 |
0.000 |
-14.057 |
|
| Traceless |
| | x | y | z |
| x |
-1.243 |
-0.114 |
0.000 |
| y |
-0.114 |
-0.352 |
0.000 |
| z |
0.000 |
0.000 |
1.595 |
|
| Polar |
| 3z2-r2 | 3.189 |
| x2-y2 | -0.594 |
| xy | -0.114 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.786 |
0.545 |
0.000 |
| y |
0.545 |
1.673 |
0.000 |
| z |
0.000 |
0.000 |
1.043 |
<r2> (average value of r
2) Å
2
| <r2> |
33.312 |
| (<r2>)1/2 |
5.772 |