Vibrational Frequencies calculated at B3PW91/aug-cc-pVTZ
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' |
1957 |
1889 |
255.62 |
8.70 |
0.18 |
0.31 |
2 |
A' |
798 |
771 |
183.52 |
3.03 |
0.39 |
0.56 |
3 |
A' |
537 |
518 |
138.99 |
10.40 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 1646.1 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 1588.6 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 B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.298 |
|
|
|
2 |
N |
0.430 |
|
|
|
3 |
O |
-0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.275 |
0.996 |
0.000 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.554 |
-0.389 |
0.000 |
y |
-0.389 |
-15.952 |
0.000 |
z |
0.000 |
0.000 |
-14.437 |
|
Traceless |
| x | y | z |
x |
-1.359 |
-0.389 |
0.000 |
y |
-0.389 |
-0.457 |
0.000 |
z |
0.000 |
0.000 |
1.816 |
|
Polar |
3z2-r2 | 3.632 |
x2-y2 | -0.602 |
xy | -0.389 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.320 |
0.617 |
0.000 |
y |
0.617 |
2.414 |
0.000 |
z |
0.000 |
0.000 |
1.708 |
<r2> (average value of r
2) Å
2
<r2> |
32.921 |
(<r2>)1/2 |
5.738 |