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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-876.443865
Energy at 298.15K 
HF Energy-876.288005
Nuclear repulsion energy131.370394
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 B2PLYP=FULLultrafine/6-31+G**
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' 1222 1222 102.37      
2 A' 487 487 182.08      
3 A' 298 298 6.52      

Unscaled Zero Point Vibrational Energy (zpe) 1003.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1003.1 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 B2PLYP=FULLultrafine/6-31+G**
ABC
1.06930 0.14608 0.12852

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.838 0.000
O2 1.488 0.849 0.000
Cl3 -0.700 -1.139 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.48822.0968
O21.48822.9563
Cl32.09682.9563

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 109.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability