Vibrational Frequencies calculated at B97D3/cc-pVTZ
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 |
838 |
826 |
119.70 |
|
|
|
2 |
A1 |
448 |
441 |
19.13 |
|
|
|
3 |
E |
806 |
794 |
176.32 |
|
|
|
3 |
E |
806 |
794 |
176.33 |
|
|
|
4 |
E |
320 |
316 |
3.33 |
|
|
|
4 |
E |
320 |
316 |
3.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1768.1 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 1743.4 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.729 |
|
|
|
2 |
F |
-0.243 |
|
|
|
3 |
F |
-0.243 |
|
|
|
4 |
F |
-0.243 |
|
|
|
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 |
1.036 |
1.036 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.662 |
0.000 |
0.000 |
y |
0.000 |
-27.662 |
0.000 |
z |
0.000 |
0.000 |
-26.609 |
|
Traceless |
| x | y | z |
x |
-0.527 |
0.000 |
0.000 |
y |
0.000 |
-0.527 |
0.000 |
z |
0.000 |
0.000 |
1.053 |
|
Polar |
3z2-r2 | 2.107 |
x2-y2 | 0.000 |
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 |
3.592 |
0.000 |
0.000 |
y |
0.000 |
3.593 |
-0.001 |
z |
0.000 |
-0.001 |
2.999 |
<r2> (average value of r
2) Å
2
<r2> |
75.445 |
(<r2>)1/2 |
8.686 |