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

using model chemistry: MP2/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-875.760185
Energy at 298.15K-875.761125
HF Energy-875.192879
Nuclear repulsion energy132.246022
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-pVTZ
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' 1241 1179 65.29      
2 A' 506 481 179.65      
3 A' 304 289 4.58      

Unscaled Zero Point Vibrational Energy (zpe) 1026.1 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 974.2 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-pVTZ
ABC
1.08526 0.14805 0.13027

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.830 0.000
O2 1.481 0.844 0.000
Cl3 -0.697 -1.129 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.48112.0797
O21.48112.9390
Cl32.07972.9390

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 110.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability