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All results from a given calculation for OPCl (Phosphorus oxychloride)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-875.552954
Energy at 298.15K-875.553926
HF Energy-875.142326
Nuclear repulsion energy133.402395
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1364 1262 126.66      
2 A' 508 470 224.94      
3 A' 328 303 7.70      

Unscaled Zero Point Vibrational Energy (zpe) 1100.0 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1017.9 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.
Rotational Constants (cm-1) from geometry optimized at CISD/6-311G*
ABC
1.09715 0.15048 0.13233

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.834 0.000
O2 1.453 0.834 0.000
Cl3 -0.684 -1.129 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.45332.0789
O21.45332.9020
Cl32.07892.9020

picture of Phosphorus oxychloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 P1 Cl3 109.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability