Vibrational Frequencies calculated at HF/CEP-121G*
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' |
855 |
772 |
0.00 |
7.52 |
0.00 |
0.00 |
2 |
A1' |
685 |
619 |
0.00 |
1.36 |
0.74 |
0.85 |
3 |
A2" |
1016 |
918 |
482.51 |
0.00 |
0.00 |
0.00 |
4 |
A2" |
595 |
538 |
75.31 |
0.00 |
0.00 |
0.00 |
5 |
E' |
1079 |
975 |
332.71 |
0.55 |
0.75 |
0.86 |
5 |
E' |
1079 |
975 |
332.71 |
0.55 |
0.75 |
0.86 |
6 |
E' |
551 |
498 |
58.05 |
0.46 |
0.75 |
0.86 |
6 |
E' |
551 |
498 |
58.05 |
0.46 |
0.75 |
0.86 |
7 |
E' |
181 |
163 |
0.48 |
0.18 |
0.75 |
0.86 |
7 |
E' |
181 |
163 |
0.48 |
0.18 |
0.75 |
0.86 |
8 |
E" |
528 |
477 |
0.00 |
0.74 |
0.75 |
0.86 |
8 |
E" |
528 |
477 |
0.00 |
0.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3913.6 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 3535.5 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 HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.309 |
|
|
|
2 |
F |
-0.246 |
|
|
|
3 |
F |
-0.246 |
|
|
|
4 |
F |
-0.246 |
|
|
|
5 |
F |
-0.286 |
|
|
|
6 |
F |
-0.286 |
|
|
|
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 |
-35.958 |
0.000 |
0.000 |
y |
0.000 |
-35.958 |
0.000 |
z |
0.000 |
0.000 |
-40.081 |
|
Traceless |
| x | y | z |
x |
2.061 |
0.000 |
0.000 |
y |
0.000 |
2.061 |
0.000 |
z |
0.000 |
0.000 |
-4.123 |
|
Polar |
3z2-r2 | -8.246 |
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 |
2.782 |
0.000 |
0.000 |
y |
0.000 |
2.782 |
0.000 |
z |
0.000 |
0.000 |
2.869 |
<r2> (average value of r
2) Å
2
<r2> |
108.466 |
(<r2>)1/2 |
10.415 |