Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
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 |
1228 |
1221 |
111.83 |
|
|
|
2 |
A1 |
441 |
438 |
17.20 |
|
|
|
3 |
A1 |
242 |
240 |
1.61 |
|
|
|
4 |
E |
541 |
538 |
225.28 |
|
|
|
4 |
E |
541 |
537 |
225.27 |
|
|
|
5 |
E |
295 |
294 |
5.82 |
|
|
|
5 |
E |
295 |
294 |
5.84 |
|
|
|
6 |
E |
171 |
170 |
0.01 |
|
|
|
6 |
E |
171 |
170 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1961.8 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 1950.4 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.546 |
|
|
|
2 |
O |
-0.296 |
|
|
|
3 |
Cl |
-0.083 |
|
|
|
4 |
Cl |
-0.083 |
|
|
|
5 |
Cl |
-0.083 |
|
|
|
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 |
-1.757 |
1.757 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.415 |
0.000 |
0.000 |
y |
0.000 |
-53.414 |
-0.000 |
z |
0.000 |
-0.000 |
-59.125 |
|
Traceless |
| x | y | z |
x |
2.855 |
0.000 |
0.000 |
y |
0.000 |
2.856 |
-0.000 |
z |
0.000 |
-0.000 |
-5.711 |
|
Polar |
3z2-r2 | -11.422 |
x2-y2 | -0.001 |
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 |
8.435 |
0.000 |
0.000 |
y |
0.000 |
8.435 |
0.000 |
z |
0.000 |
0.000 |
6.720 |
<r2> (average value of r
2) Å
2
<r2> |
254.468 |
(<r2>)1/2 |
15.952 |