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

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-875.701558
Energy at 298.15K-875.702550
HF Energy-875.195713
Nuclear repulsion energy133.923157
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 CISD/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' 1376 1279 122.52      
2 A' 527 490 199.47      
3 A' 329 306 5.31      

Unscaled Zero Point Vibrational Energy (zpe) 1115.8 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 1037.4 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 CISD/cc-pVTZ
ABC
1.10859 0.15170 0.13344

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.827 0.000
O2 1.452 0.832 0.000
Cl3 -0.684 -1.122 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.45242.0652
O21.45242.8947
Cl32.06522.8947

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 109.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability