Vibrational Frequencies calculated at B2PLYP/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 |
A1 |
858 |
858 |
121.58 |
6.56 |
0.29 |
0.45 |
2 |
A1 |
359 |
359 |
8.07 |
0.99 |
0.59 |
0.74 |
3 |
B2 |
842 |
842 |
181.14 |
5.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1029.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1029.5 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 B2PLYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.516 |
|
|
|
2 |
F |
-0.258 |
|
|
|
3 |
F |
-0.258 |
|
|
|
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 |
1.090 |
1.090 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.270 |
0.000 |
0.000 |
y |
0.000 |
-23.687 |
0.000 |
z |
0.000 |
0.000 |
-22.297 |
|
Traceless |
| x | y | z |
x |
0.721 |
0.000 |
0.000 |
y |
0.000 |
-1.403 |
0.000 |
z |
0.000 |
0.000 |
0.682 |
|
Polar |
3z2-r2 | 1.363 |
x2-y2 | 1.416 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.842 |
0.000 |
0.000 |
y |
0.000 |
3.551 |
0.000 |
z |
0.000 |
0.000 |
3.150 |
<r2> (average value of r
2) Å
2
<r2> |
49.207 |
(<r2>)1/2 |
7.015 |