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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-875.502485
Energy at 298.15K-875.503411
HF Energy-875.077031
Nuclear repulsion energy131.750402
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 MP2/6-31G*
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' 1213 1144 58.81      
2 A' 507 478 191.36      
3 A' 303 286 7.39      

Unscaled Zero Point Vibrational Energy (zpe) 1011.8 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 954.1 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 MP2/6-31G*
ABC
1.07989 0.14702 0.12940

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.828 0.000
O2 1.494 0.848 0.000
Cl3 -0.703 -1.129 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.49382.0796
O21.49382.9552
Cl32.07962.9552

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 110.510
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability