Vibrational Frequencies calculated at TPSSh/Def2TZVPP
| 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' |
1921 |
1921 |
248.15 |
10.39 |
0.21 |
0.34 |
| 2 |
A' |
788 |
788 |
180.05 |
3.50 |
0.44 |
0.61 |
| 3 |
A' |
523 |
523 |
113.48 |
9.43 |
0.41 |
0.58 |
Unscaled Zero Point Vibrational Energy (zpe) 1616.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1616.0 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/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.238 |
|
|
|
| 2 |
N |
0.252 |
|
|
|
| 3 |
O |
-0.014 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.298 |
0.997 |
0.000 |
1.637 |
| 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 |
3.039 |
0.661 |
0.000 |
| y |
0.661 |
2.045 |
0.000 |
| z |
0.000 |
0.000 |
1.310 |
<r2> (average value of r
2) Å
2
| <r2> |
33.265 |
| (<r2>)1/2 |
5.768 |