Vibrational Frequencies calculated at wB97X-D/aug-cc-pVDZ
| 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' |
1976 |
1892 |
251.43 |
8.66 |
0.20 |
0.33 |
| 2 |
A' |
809 |
775 |
202.83 |
3.50 |
0.43 |
0.60 |
| 3 |
A' |
553 |
530 |
145.30 |
10.55 |
0.35 |
0.52 |
Unscaled Zero Point Vibrational Energy (zpe) 1669.3 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 1598.1 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/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.378 |
|
|
|
| 2 |
N |
0.567 |
|
|
|
| 3 |
O |
-0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.181 |
0.962 |
0.000 |
1.524 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.607 |
-0.367 |
0.000 |
| y |
-0.367 |
-15.990 |
0.000 |
| z |
0.000 |
0.000 |
-14.488 |
|
| Traceless |
| | x | y | z |
| x |
-1.368 |
-0.367 |
0.000 |
| y |
-0.367 |
-0.442 |
0.000 |
| z |
0.000 |
0.000 |
1.810 |
|
| Polar |
| 3z2-r2 | 3.620 |
| x2-y2 | -0.617 |
| xy | -0.367 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.261 |
0.577 |
0.000 |
| y |
0.577 |
2.304 |
0.000 |
| z |
0.000 |
0.000 |
1.627 |
<r2> (average value of r
2) Å
2
| <r2> |
32.728 |
| (<r2>)1/2 |
5.721 |