Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1556 |
1536 |
28.53 |
|
|
|
2 |
A1 |
847 |
836 |
91.67 |
|
|
|
3 |
A1 |
301 |
297 |
0.02 |
|
|
|
4 |
A2 |
558 |
551 |
0.00 |
|
|
|
5 |
B2 |
893 |
882 |
57.31 |
|
|
|
6 |
B2 |
691 |
682 |
153.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2423.7 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 2392.2 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.251 |
|
|
|
2 |
N |
0.251 |
|
|
|
3 |
N |
0.251 |
|
|
|
4 |
F |
-0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.136 |
0.136 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.762 |
0.000 |
0.000 |
y |
0.000 |
-21.803 |
0.000 |
z |
0.000 |
0.000 |
-21.427 |
|
Traceless |
| x | y | z |
x |
1.853 |
0.000 |
0.000 |
y |
0.000 |
-1.209 |
0.000 |
z |
0.000 |
0.000 |
-0.644 |
|
Polar |
3z2-r2 | -1.288 |
x2-y2 | 2.041 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.213 |
0.000 |
0.000 |
y |
0.000 |
4.494 |
0.000 |
z |
0.000 |
0.000 |
3.392 |
<r2> (average value of r
2) Å
2
<r2> |
57.833 |
(<r2>)1/2 |
7.605 |