Vibrational Frequencies calculated at B97D3/3-21G
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' |
1473 |
1448 |
111.20 |
7.02 |
0.28 |
0.43 |
2 |
A' |
834 |
819 |
108.68 |
5.42 |
0.29 |
0.45 |
3 |
A' |
519 |
510 |
10.91 |
5.39 |
0.53 |
0.69 |
Unscaled Zero Point Vibrational Energy (zpe) 1412.5 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 1388.5 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 B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.179 |
|
|
|
2 |
N |
0.363 |
|
|
|
3 |
O |
-0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.642 |
0.588 |
0.000 |
0.870 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.338 |
-0.064 |
0.000 |
y |
-0.064 |
-15.181 |
0.000 |
z |
0.000 |
0.000 |
-13.798 |
|
Traceless |
| x | y | z |
x |
-1.849 |
-0.064 |
0.000 |
y |
-0.064 |
-0.113 |
0.000 |
z |
0.000 |
0.000 |
1.962 |
|
Polar |
3z2-r2 | 3.923 |
x2-y2 | -1.157 |
xy | -0.064 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.568 |
0.595 |
0.000 |
y |
0.595 |
1.294 |
0.000 |
z |
0.000 |
0.000 |
0.599 |
<r2> (average value of r
2) Å
2
<r2> |
34.919 |
(<r2>)1/2 |
5.909 |