Vibrational Frequencies calculated at TPSSh/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
827 |
797 |
120.93 |
7.97 |
0.31 |
0.47 |
| 2 |
A1 |
338 |
326 |
8.82 |
1.48 |
0.69 |
0.82 |
| 3 |
B2 |
807 |
778 |
183.42 |
6.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 986.3 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 950.5 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/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
P |
0.553 |
|
|
|
| 2 |
F |
-0.276 |
|
|
|
| 3 |
F |
-0.276 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.419 |
1.419 |
| 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 |
2.564 |
0.000 |
0.000 |
| y |
0.000 |
3.445 |
0.000 |
| z |
0.000 |
0.000 |
2.937 |
<r2> (average value of r
2) Å
2
| <r2> |
50.558 |
| (<r2>)1/2 |
7.110 |