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

using model chemistry: MP3=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-875.688733
Energy at 298.15K-875.689701
HF Energy-875.154384
Nuclear repulsion energy132.563875
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=FULL/TZVP
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' 1337 1248 132.21      
2 A' 515 481 194.45      
3 A' 318 297 6.87      

Unscaled Zero Point Vibrational Energy (zpe) 1084.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1013.0 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=FULL/TZVP
ABC
1.06789 0.14941 0.13107

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.839 0.000
O2 1.470 0.826 0.000
Cl3 -0.692 -1.129 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.46972.0867
O21.46972.9148
Cl32.08672.9148

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 108.848
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability