Vibrational Frequencies calculated at B3LYP/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' |
1913 |
1837 |
192.35 |
8.71 |
0.25 |
0.40 |
| 2 |
A' |
845 |
812 |
181.62 |
4.22 |
0.35 |
0.52 |
| 3 |
A' |
568 |
545 |
72.20 |
7.27 |
0.42 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1663.3 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 1597.2 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/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.268 |
|
|
|
| 2 |
N |
0.371 |
|
|
|
| 3 |
O |
-0.102 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.792 |
0.642 |
0.000 |
1.020 |
| CHELPG |
0.787 |
0.757 |
0.000 |
1.092 |
| AIM |
0.457 |
-0.786 |
0.000 |
0.909 |
| ESP |
0.796 |
0.741 |
0.000 |
1.088 |
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
32.539 |
| (<r2>)1/2 |
5.704 |