Vibrational Frequencies calculated at B97D3/6-31G*
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' |
1873 |
1836 |
194.82 |
9.03 |
0.24 |
0.39 |
2 |
A' |
805 |
789 |
142.99 |
4.16 |
0.33 |
0.50 |
3 |
A' |
521 |
511 |
59.18 |
7.38 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1599.2 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 1567.8 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.256 |
|
|
|
2 |
N |
0.337 |
|
|
|
3 |
O |
-0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.925 |
0.687 |
0.000 |
1.152 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.930 |
-0.179 |
0.000 |
y |
-0.179 |
-15.267 |
0.000 |
z |
0.000 |
0.000 |
-13.970 |
|
Traceless |
| x | y | z |
x |
-1.311 |
-0.179 |
0.000 |
y |
-0.179 |
-0.317 |
0.000 |
z |
0.000 |
0.000 |
1.628 |
|
Polar |
3z2-r2 | 3.257 |
x2-y2 | -0.663 |
xy | -0.179 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.784 |
0.571 |
0.000 |
y |
0.571 |
1.698 |
0.000 |
z |
0.000 |
0.000 |
1.041 |
<r2> (average value of r
2) Å
2
<r2> |
33.403 |
(<r2>)1/2 |
5.780 |