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

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-875.826437
Energy at 298.15K-875.827380
HF Energy-875.211090
Nuclear repulsion energy132.995194
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/cc-pVQZ
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' 1244 1180 70.23      
2 A' 510 483 183.42      
3 A' 307 291 4.31      

Unscaled Zero Point Vibrational Energy (zpe) 1030.1 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 977.0 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/cc-pVQZ
ABC
1.09548 0.14985 0.13182

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.825 0.000
O2 1.474 0.837 0.000
Cl3 -0.694 -1.122 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.47432.0666
O21.47432.9221
Cl32.06662.9221

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 110.095
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability