return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for OPCl (Phosphorus oxychloride)

using model chemistry: CCD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311+G(3df,2p)
 hartrees
Energy at 0K-875.761700
Energy at 298.15K-875.762672
HF Energy-875.187789
Nuclear repulsion energy134.110393
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 CCD/6-311+G(3df,2p)
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' 1336 1260 115.75      
2 A' 517 488 193.18      
3 A' 320 302 4.74      

Unscaled Zero Point Vibrational Energy (zpe) 1086.9 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1025.1 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 CCD/6-311+G(3df,2p)
ABC
1.11708 0.15200 0.13380

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.823 0.000
O2 1.453 0.834 0.000
Cl3 -0.684 -1.119 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.45312.0585
O21.45312.8950
Cl32.05852.8950

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 109.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability