Vibrational Frequencies calculated at PBE1PBE/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' |
786 |
755 |
0.00 |
10.96 |
0.00 |
0.00 |
2 |
A1' |
647 |
620 |
0.00 |
1.90 |
0.75 |
0.85 |
3 |
A2" |
976 |
936 |
448.27 |
0.00 |
0.75 |
0.86 |
4 |
A2" |
556 |
533 |
58.67 |
0.00 |
0.75 |
0.86 |
5 |
E' |
1002 |
962 |
302.36 |
0.70 |
0.75 |
0.86 |
5 |
E' |
1002 |
962 |
302.36 |
0.70 |
0.75 |
0.86 |
6 |
E' |
512 |
491 |
43.91 |
0.83 |
0.75 |
0.86 |
6 |
E' |
512 |
491 |
43.91 |
0.83 |
0.75 |
0.86 |
7 |
E' |
155 |
149 |
0.42 |
0.32 |
0.75 |
0.86 |
7 |
E' |
155 |
149 |
0.42 |
0.32 |
0.75 |
0.86 |
8 |
E" |
493 |
473 |
0.00 |
1.39 |
0.75 |
0.86 |
8 |
E" |
493 |
473 |
0.00 |
1.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3644.3 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 3497.1 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 PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.134 |
|
|
|
2 |
F |
-0.197 |
|
|
|
3 |
F |
-0.197 |
|
|
|
4 |
F |
-0.197 |
|
|
|
5 |
F |
-0.272 |
|
|
|
6 |
F |
-0.272 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.047 |
0.000 |
0.000 |
y |
0.000 |
-37.047 |
0.000 |
z |
0.000 |
0.000 |
-40.810 |
|
Traceless |
| x | y | z |
x |
1.882 |
0.000 |
0.000 |
y |
0.000 |
1.882 |
0.000 |
z |
0.000 |
0.000 |
-3.763 |
|
Polar |
3z2-r2 | -7.526 |
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 |
3.129 |
0.000 |
0.000 |
y |
0.000 |
3.129 |
0.000 |
z |
0.000 |
0.000 |
3.200 |
<r2> (average value of r
2) Å
2
<r2> |
135.902 |
(<r2>)1/2 |
11.658 |