Vibrational Frequencies calculated at B2PLYP/6-31G(2df,p)
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' |
1861 |
1777 |
176.84 |
7.44 |
0.19 |
0.32 |
2 |
A' |
814 |
777 |
161.68 |
3.24 |
0.34 |
0.51 |
3 |
A' |
547 |
522 |
98.33 |
8.63 |
0.35 |
0.52 |
Unscaled Zero Point Vibrational Energy (zpe) 1610.6 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 1538.1 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.241 |
|
|
|
2 |
N |
0.278 |
|
|
|
3 |
O |
-0.037 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.929 |
0.649 |
0.000 |
1.134 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.977 |
-0.227 |
-0.000 |
y |
-0.227 |
-15.458 |
-0.001 |
z |
-0.000 |
-0.001 |
-14.045 |
|
Traceless |
| x | y | z |
x |
-1.225 |
-0.227 |
-0.000 |
y |
-0.227 |
-0.447 |
-0.001 |
z |
-0.000 |
-0.001 |
1.672 |
|
Polar |
3z2-r2 | 3.344 |
x2-y2 | -0.519 |
xy | -0.227 |
xz | -0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.847 |
0.511 |
0.000 |
y |
0.511 |
1.832 |
0.000 |
z |
0.000 |
0.000 |
1.299 |
<r2> (average value of r
2) Å
2
<r2> |
32.501 |
(<r2>)1/2 |
5.701 |