Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
1865 |
1769 |
181.47 |
7.73 |
0.24 |
0.39 |
2 |
A' |
824 |
782 |
179.16 |
4.25 |
0.33 |
0.50 |
3 |
A' |
547 |
519 |
77.38 |
8.30 |
0.41 |
0.58 |
Unscaled Zero Point Vibrational Energy (zpe) 1618.2 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 1535.2 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 B2PLYP=FULLultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.284 |
|
|
|
2 |
N |
0.374 |
|
|
|
3 |
O |
-0.090 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.932 |
0.720 |
0.000 |
1.178 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
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 |
2.745 |
0.523 |
0.000 |
y |
0.523 |
1.614 |
0.000 |
z |
0.000 |
0.000 |
1.026 |
<r2> (average value of r
2) Å
2
<r2> |
32.909 |
(<r2>)1/2 |
5.737 |