Vibrational Frequencies calculated at B97D3/6-311G**
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' |
339 |
335 |
0.00 |
|
|
|
2 |
A1' |
240 |
236 |
0.00 |
|
|
|
3 |
A2" |
378 |
373 |
351.66 |
|
|
|
4 |
A2" |
281 |
277 |
2.44 |
|
|
|
5 |
E' |
497 |
490 |
196.65 |
|
|
|
5 |
E' |
497 |
490 |
196.76 |
|
|
|
6 |
E' |
251 |
248 |
1.67 |
|
|
|
6 |
E' |
251 |
248 |
1.67 |
|
|
|
7 |
E' |
79 |
78 |
0.67 |
|
|
|
7 |
E' |
79 |
77 |
0.67 |
|
|
|
8 |
E" |
245 |
241 |
0.00 |
|
|
|
8 |
E" |
245 |
241 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1690.5 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 1666.3 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.637 |
|
|
|
2 |
Cl |
-0.064 |
|
|
|
3 |
Cl |
-0.064 |
|
|
|
4 |
Cl |
-0.064 |
|
|
|
5 |
Cl |
-0.222 |
|
|
|
6 |
Cl |
-0.222 |
|
|
|
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 |
-75.266 |
0.000 |
0.000 |
y |
0.000 |
-75.266 |
0.000 |
z |
0.000 |
0.000 |
-83.455 |
|
Traceless |
| x | y | z |
x |
4.095 |
0.000 |
0.000 |
y |
0.000 |
4.095 |
0.000 |
z |
0.000 |
0.000 |
-8.189 |
|
Polar |
3z2-r2 | -16.379 |
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 |
11.340 |
0.000 |
0.000 |
y |
0.000 |
11.340 |
0.000 |
z |
0.000 |
0.000 |
13.447 |
<r2> (average value of r
2) Å
2
<r2> |
434.234 |
(<r2>)1/2 |
20.838 |