Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
1945 |
1882 |
267.29 |
8.70 |
0.19 |
0.32 |
2 |
A' |
779 |
753 |
177.95 |
3.23 |
0.38 |
0.55 |
3 |
A' |
521 |
504 |
135.46 |
10.89 |
0.32 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 1622.2 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1569.5 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.314 |
|
|
|
2 |
N |
0.411 |
|
|
|
3 |
O |
-0.097 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.399 |
1.127 |
0.000 |
1.796 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.749 |
-0.456 |
0.000 |
y |
-0.456 |
-16.097 |
0.000 |
z |
0.000 |
0.000 |
-14.569 |
|
Traceless |
| x | y | z |
x |
-1.417 |
-0.456 |
0.000 |
y |
-0.456 |
-0.438 |
0.000 |
z |
0.000 |
0.000 |
1.854 |
|
Polar |
3z2-r2 | 3.708 |
x2-y2 | -0.653 |
xy | -0.456 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.380 |
0.672 |
0.000 |
y |
0.672 |
2.494 |
0.000 |
z |
0.000 |
0.000 |
1.731 |
<r2> (average value of r
2) Å
2
<r2> |
33.439 |
(<r2>)1/2 |
5.783 |