Vibrational Frequencies calculated at HF/CEP-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 |
1374 |
1234 |
252.75 |
|
|
|
2 |
A1 |
511 |
459 |
19.08 |
|
|
|
3 |
A1 |
279 |
250 |
3.58 |
|
|
|
4 |
E |
631 |
567 |
298.55 |
|
|
|
4 |
E |
631 |
567 |
298.55 |
|
|
|
5 |
E |
355 |
318 |
20.03 |
|
|
|
5 |
E |
355 |
318 |
20.03 |
|
|
|
6 |
E |
199 |
179 |
0.00 |
|
|
|
6 |
E |
199 |
179 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2266.9 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 2035.7 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.557 |
|
|
|
2 |
O |
-0.417 |
|
|
|
3 |
Cl |
-0.047 |
|
|
|
4 |
Cl |
-0.047 |
|
|
|
5 |
Cl |
-0.047 |
|
|
|
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 |
-2.729 |
2.729 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.996 |
0.000 |
0.000 |
y |
0.000 |
-50.996 |
0.000 |
z |
0.000 |
0.000 |
-58.834 |
|
Traceless |
| x | y | z |
x |
3.919 |
0.000 |
0.000 |
y |
0.000 |
3.919 |
0.000 |
z |
0.000 |
0.000 |
-7.838 |
|
Polar |
3z2-r2 | -15.677 |
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 |
7.536 |
0.000 |
0.000 |
y |
0.000 |
7.536 |
0.000 |
z |
0.000 |
0.000 |
5.925 |
<r2> (average value of r
2) Å
2
<r2> |
129.604 |
(<r2>)1/2 |
11.384 |