return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-36.889809
Energy at 298.15K-36.890501
HF Energy-36.615201
Nuclear repulsion energy24.709130
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/CEP-121G
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' 934 912 51.54      
2 A' 387 377 129.93      
3 A' 226 221 8.97      

Unscaled Zero Point Vibrational Energy (zpe) 773.4 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 754.9 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/CEP-121G
ABC
0.88420 0.12104 0.10647

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.936 0.000
O2 1.610 0.931 0.000
Cl3 -0.757 -1.264 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.60972.3262
O21.60973.2282
Cl32.32623.2282

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 108.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability