Vibrational Frequencies calculated at TPSSh/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' |
1926 |
1863 |
253.62 |
9.02 |
0.19 |
0.32 |
| 2 |
A' |
775 |
750 |
178.38 |
3.79 |
0.38 |
0.55 |
| 3 |
A' |
514 |
497 |
106.88 |
9.89 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 1607.2 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 1554.6 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 TPSSh/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.362 |
|
|
|
| 2 |
N |
0.558 |
|
|
|
| 3 |
O |
-0.196 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.354 |
1.075 |
0.000 |
1.729 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.386 |
0.688 |
0.000 |
| y |
0.688 |
2.442 |
0.000 |
| z |
0.000 |
0.000 |
1.654 |
<r2> (average value of r
2) Å
2
| <r2> |
33.703 |
| (<r2>)1/2 |
5.805 |