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

using model chemistry: MP3/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/Def2TZVPP
 hartrees
Energy at 0K-875.767176
Energy at 298.15K-875.768155
HF Energy-875.191654
Nuclear repulsion energy134.107586
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 MP3/Def2TZVPP
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' 1365 1365 122.41      
2 A' 521 521 187.94      
3 A' 324 324 5.02      

Unscaled Zero Point Vibrational Energy (zpe) 1105.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1105.4 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 MP3/Def2TZVPP
ABC
1.12105 0.15180 0.13370

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.823 0.000
O2 1.452 0.838 0.000
Cl3 -0.683 -1.120 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.45162.0597
O21.45162.8965
Cl32.05972.8965

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 109.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability