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' |
694 |
633 |
0.00 |
22.33 |
0.00 |
0.01 |
2 |
A1' |
636 |
580 |
0.00 |
4.67 |
0.75 |
0.86 |
3 |
A2" |
961 |
877 |
376.80 |
0.00 |
0.00 |
0.00 |
4 |
A2" |
481 |
439 |
85.12 |
0.00 |
0.28 |
0.43 |
5 |
E' |
946 |
863 |
258.03 |
2.48 |
0.75 |
0.86 |
5 |
E' |
946 |
863 |
258.03 |
2.48 |
0.75 |
0.86 |
6 |
E' |
444 |
405 |
77.61 |
1.76 |
0.75 |
0.86 |
6 |
E' |
444 |
405 |
77.61 |
1.76 |
0.75 |
0.86 |
7 |
E' |
133 |
121 |
1.84 |
0.72 |
0.75 |
0.86 |
7 |
E' |
133 |
121 |
1.84 |
0.72 |
0.75 |
0.86 |
8 |
E" |
422 |
385 |
0.00 |
2.64 |
0.75 |
0.86 |
8 |
E" |
422 |
385 |
0.00 |
2.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3331.0 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 3039.5 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 |
1.900 |
|
|
|
2 |
F |
-0.366 |
|
|
|
3 |
F |
-0.366 |
|
|
|
4 |
F |
-0.366 |
|
|
|
5 |
F |
-0.400 |
|
|
|
6 |
F |
-0.400 |
|
|
|
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 |
-40.091 |
0.000 |
0.000 |
y |
0.000 |
-40.091 |
0.000 |
z |
0.000 |
0.000 |
-44.926 |
|
Traceless |
| x | y | z |
x |
2.417 |
0.000 |
0.000 |
y |
0.000 |
2.417 |
0.000 |
z |
0.000 |
0.000 |
-4.834 |
|
Polar |
3z2-r2 | -9.669 |
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 |
3.013 |
0.000 |
0.000 |
y |
0.000 |
3.013 |
0.000 |
z |
0.000 |
0.000 |
3.115 |
<r2> (average value of r
2) Å
2
<r2> |
121.715 |
(<r2>)1/2 |
11.032 |