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 |
783 |
714 |
127.86 |
15.10 |
0.23 |
0.37 |
2 |
A1 |
319 |
291 |
17.05 |
1.77 |
0.64 |
0.78 |
3 |
B2 |
766 |
699 |
160.90 |
11.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 933.7 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 852.0 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 |
1.069 |
|
|
|
2 |
F |
-0.535 |
|
|
|
3 |
F |
-0.535 |
|
|
|
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 |
3.434 |
3.434 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.591 |
0.000 |
0.000 |
y |
0.000 |
-26.765 |
0.000 |
z |
0.000 |
0.000 |
-21.856 |
|
Traceless |
| x | y | z |
x |
3.720 |
0.000 |
0.000 |
y |
0.000 |
-5.542 |
0.000 |
z |
0.000 |
0.000 |
1.822 |
|
Polar |
3z2-r2 | 3.645 |
x2-y2 | 6.174 |
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 |
2.245 |
0.000 |
0.000 |
y |
0.000 |
3.411 |
0.000 |
z |
0.000 |
0.000 |
2.755 |
<r2> (average value of r
2) Å
2
<r2> |
42.596 |
(<r2>)1/2 |
6.527 |