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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-875.598590
Energy at 298.15K-875.599547
HF Energy-875.141738
Nuclear repulsion energy132.867615
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 CCD/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' 1331 1271 107.28      
2 A' 500 477 210.40      
3 A' 319 305 7.25      

Unscaled Zero Point Vibrational Energy (zpe) 1074.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1026.5 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.
Rotational Constants (cm-1) from geometry optimized at CCD/6-311G**
ABC
1.08961 0.14928 0.13129

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.836 0.000
O2 1.461 0.838 0.000
Cl3 -0.687 -1.132 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.46082.0853
O21.46082.9152
Cl32.08532.9152

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 109.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability