Vibrational Frequencies calculated at HF/daug-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 |
935 |
845 |
162.98 |
5.87 |
0.68 |
0.81 |
| 2 |
A1 |
404 |
365 |
11.48 |
0.29 |
0.47 |
0.64 |
| 3 |
B2 |
910 |
823 |
210.77 |
4.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1124.4 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 1017.1 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 HF/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
P |
1.392 |
|
|
|
| 2 |
F |
-0.696 |
|
|
|
| 3 |
F |
-0.696 |
|
|
|
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 |
1.092 |
1.092 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.120 |
0.000 |
0.000 |
| y |
0.000 |
-23.714 |
0.000 |
| z |
0.000 |
0.000 |
-22.760 |
|
| Traceless |
| | x | y | z |
| x |
1.117 |
0.000 |
0.000 |
| y |
0.000 |
-1.275 |
0.000 |
| z |
0.000 |
0.000 |
0.157 |
|
| Polar |
| 3z2-r2 | 0.315 |
| x2-y2 | 1.594 |
| 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 |
3.731 |
0.000 |
0.000 |
| y |
0.000 |
3.620 |
0.000 |
| z |
0.000 |
0.000 |
3.386 |
<r2> (average value of r
2) Å
2
| <r2> |
47.865 |
| (<r2>)1/2 |
6.918 |