Vibrational Frequencies calculated at PBEPBE/6-311G*
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' |
348 |
344 |
0.00 |
|
|
|
2 |
A1' |
250 |
247 |
0.00 |
|
|
|
3 |
A2" |
401 |
397 |
345.30 |
|
|
|
4 |
A2" |
281 |
278 |
5.46 |
|
|
|
5 |
E' |
509 |
504 |
193.43 |
|
|
|
6 |
E' |
509 |
504 |
193.48 |
|
|
|
7 |
E' |
252 |
249 |
1.94 |
|
|
|
7 |
E' |
252 |
249 |
1.94 |
|
|
|
8 |
E' |
80 |
79 |
0.62 |
|
|
|
8 |
E' |
80 |
79 |
0.62 |
|
|
|
9 |
E" |
243 |
241 |
0.00 |
|
|
|
9 |
E" |
243 |
241 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1723.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1705.8 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.560 |
|
|
|
2 |
Cl |
-0.049 |
|
|
|
3 |
Cl |
-0.049 |
|
|
|
4 |
Cl |
-0.049 |
|
|
|
5 |
Cl |
-0.206 |
|
|
|
6 |
Cl |
-0.206 |
|
|
|
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 |
-75.736 |
0.000 |
0.000 |
y |
0.000 |
-75.736 |
0.000 |
z |
0.000 |
0.000 |
-83.656 |
|
Traceless |
| x | y | z |
x |
3.960 |
0.000 |
0.000 |
y |
0.000 |
3.960 |
0.000 |
z |
0.000 |
0.000 |
-7.920 |
|
Polar |
3z2-r2 | -15.840 |
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 |
11.384 |
0.000 |
0.000 |
y |
0.000 |
11.385 |
0.000 |
z |
0.000 |
0.000 |
13.318 |
<r2> (average value of r
2) Å
2
<r2> |
432.447 |
(<r2>)1/2 |
20.795 |