Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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 |
846 |
806 |
134.44 |
9.00 |
0.48 |
0.64 |
2 |
A1 |
340 |
323 |
9.50 |
0.99 |
0.66 |
0.79 |
3 |
B2 |
832 |
792 |
199.03 |
7.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1009.1 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 960.4 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.621 |
|
|
|
2 |
F |
-0.310 |
|
|
|
3 |
F |
-0.310 |
|
|
|
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 |
1.455 |
1.455 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.260 |
0.000 |
0.000 |
y |
0.000 |
-24.205 |
0.000 |
z |
0.000 |
0.000 |
-22.345 |
|
Traceless |
| x | y | z |
x |
1.014 |
0.000 |
0.000 |
y |
0.000 |
-1.902 |
0.000 |
z |
0.000 |
0.000 |
0.888 |
|
Polar |
3z2-r2 | 1.776 |
x2-y2 | 1.945 |
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 |
3.222 |
0.000 |
0.000 |
y |
0.000 |
3.601 |
0.000 |
z |
0.000 |
0.000 |
3.156 |
<r2> (average value of r
2) Å
2
<r2> |
50.324 |
(<r2>)1/2 |
7.094 |