Vibrational Frequencies calculated at PBEPBE/6-31+G**
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 |
478 |
473 |
31.92 |
|
|
|
2 |
A1 |
239 |
236 |
1.39 |
|
|
|
3 |
E |
461 |
456 |
167.83 |
|
|
|
3 |
E |
461 |
456 |
167.85 |
|
|
|
4 |
E |
168 |
166 |
0.21 |
|
|
|
4 |
E |
168 |
166 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 987.8 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 976.6 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.137 |
|
|
|
2 |
Cl |
-0.046 |
|
|
|
3 |
Cl |
-0.046 |
|
|
|
4 |
Cl |
-0.046 |
|
|
|
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 |
0.909 |
0.909 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.453 |
0.000 |
0.000 |
y |
0.000 |
10.453 |
0.000 |
z |
0.000 |
0.000 |
6.703 |
<r2> (average value of r
2) Å
2
<r2> |
221.631 |
(<r2>)1/2 |
14.887 |