Vibrational Frequencies calculated at HF/6-31G*
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 |
1427 |
1282 |
237.02 |
|
|
|
2 |
A1 |
528 |
474 |
19.40 |
|
|
|
3 |
A1 |
294 |
264 |
5.02 |
|
|
|
4 |
E |
658 |
591 |
299.78 |
|
|
|
4 |
E |
658 |
591 |
299.78 |
|
|
|
5 |
E |
369 |
331 |
22.25 |
|
|
|
5 |
E |
369 |
331 |
22.25 |
|
|
|
6 |
E |
207 |
186 |
0.01 |
|
|
|
6 |
E |
207 |
186 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2357.8 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 2118.5 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.034 |
|
|
|
2 |
O |
-0.582 |
|
|
|
3 |
Cl |
-0.151 |
|
|
|
4 |
Cl |
-0.151 |
|
|
|
5 |
Cl |
-0.151 |
|
|
|
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 |
-2.533 |
2.533 |
CHELPG |
0.000 |
-0.006 |
-2.487 |
2.487 |
AIM |
0.000 |
0.000 |
0.438 |
0.438 |
ESP |
-0.007 |
0.013 |
-2.527 |
2.527 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-54.794 |
-0.002 |
-0.003 |
y |
-0.002 |
-54.794 |
0.000 |
z |
-0.003 |
0.000 |
-62.477 |
|
Traceless |
| x | y | z |
x |
3.841 |
-0.002 |
-0.003 |
y |
-0.002 |
3.841 |
0.000 |
z |
-0.003 |
0.000 |
-7.682 |
|
Polar |
3z2-r2 | -15.364 |
x2-y2 | 0.000 |
xy | -0.002 |
xz | -0.003 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.154 |
-0.004 |
0.002 |
y |
-0.004 |
7.154 |
0.000 |
z |
0.002 |
0.000 |
5.661 |
<r2> (average value of r
2) Å
2
<r2> |
243.138 |
(<r2>)1/2 |
15.593 |