Vibrational Frequencies calculated at B1B95/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' |
1970 |
1885 |
234.33 |
9.21 |
0.25 |
0.39 |
| 2 |
A' |
824 |
789 |
193.55 |
3.34 |
0.48 |
0.65 |
| 3 |
A' |
561 |
537 |
133.64 |
9.12 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 1677.1 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1605.2 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 B1B95/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.244 |
|
|
|
| 2 |
N |
0.220 |
|
|
|
| 3 |
O |
0.024 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.083 |
0.862 |
0.000 |
1.384 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.364 |
-0.334 |
0.000 |
| y |
-0.334 |
-15.614 |
0.000 |
| z |
0.000 |
0.000 |
-14.144 |
|
| Traceless |
| | x | y | z |
| x |
-1.485 |
-0.334 |
0.000 |
| y |
-0.334 |
-0.360 |
0.000 |
| z |
0.000 |
0.000 |
1.845 |
|
| Polar |
| 3z2-r2 | 3.689 |
| x2-y2 | -0.750 |
| xy | -0.334 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.801 |
0.541 |
0.000 |
| y |
0.541 |
1.790 |
0.000 |
| z |
0.000 |
0.000 |
1.164 |
<r2> (average value of r
2) Å
2
| <r2> |
32.211 |
| (<r2>)1/2 |
5.675 |