Vibrational Frequencies calculated at B1B95/aug-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 |
1277 |
1223 |
140.22 |
|
|
|
2 |
A1 |
473 |
454 |
13.53 |
|
|
|
3 |
A1 |
252 |
241 |
0.86 |
|
|
|
4 |
E |
578 |
554 |
211.46 |
|
|
|
4 |
E |
578 |
554 |
211.24 |
|
|
|
5 |
E |
315 |
302 |
10.48 |
|
|
|
5 |
E |
315 |
302 |
10.48 |
|
|
|
6 |
E |
178 |
170 |
0.07 |
|
|
|
6 |
E |
178 |
170 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2072.2 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 1984.9 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 B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.043 |
|
|
|
2 |
O |
-0.606 |
|
|
|
3 |
Cl |
-0.146 |
|
|
|
4 |
Cl |
-0.146 |
|
|
|
5 |
Cl |
-0.146 |
|
|
|
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 |
-2.359 |
2.359 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.459 |
0.000 |
0.000 |
y |
0.000 |
10.461 |
0.000 |
z |
0.000 |
0.000 |
9.036 |
<r2> (average value of r
2) Å
2
<r2> |
247.653 |
(<r2>)1/2 |
15.737 |