Vibrational Frequencies calculated at wB97X-D/LANL2DZ
| 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' |
1777 |
1777 |
219.34 |
11.28 |
0.31 |
0.47 |
| 2 |
A' |
801 |
801 |
211.19 |
6.69 |
0.39 |
0.56 |
| 3 |
A' |
549 |
549 |
50.12 |
9.41 |
0.48 |
0.65 |
Unscaled Zero Point Vibrational Energy (zpe) 1563.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1563.2 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 wB97X-D/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.277 |
|
|
|
| 2 |
N |
0.304 |
|
|
|
| 3 |
O |
-0.027 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.138 |
1.056 |
0.000 |
1.552 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-17.524 |
-0.416 |
0.000 |
| y |
-0.416 |
-15.936 |
0.000 |
| z |
0.000 |
0.000 |
-14.157 |
|
| Traceless |
| | x | y | z |
| x |
-2.478 |
-0.416 |
0.000 |
| y |
-0.416 |
-0.095 |
0.000 |
| z |
0.000 |
0.000 |
2.573 |
|
| Polar |
| 3z2-r2 | 5.146 |
| x2-y2 | -1.589 |
| xy | -0.416 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.912 |
0.652 |
0.000 |
| y |
0.652 |
1.598 |
0.000 |
| z |
0.000 |
0.000 |
0.766 |
<r2> (average value of r
2) Å
2
| <r2> |
34.401 |
| (<r2>)1/2 |
5.865 |