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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-871.308774
Energy at 298.15K-871.309745
HF Energy-870.970540
Nuclear repulsion energy133.254035
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 CID/3-21G*
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' 1353 1259 76.37      
2 A' 514 478 200.03      
3 A' 326 303 7.53      

Unscaled Zero Point Vibrational Energy (zpe) 1096.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1020.2 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 CID/3-21G*
ABC
1.10947 0.15004 0.13217

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.821 0.000
O2 1.470 0.843 0.000
Cl3 -0.692 -1.121 0.000

Atom - Atom Distances (Å)
  P1 O2 Cl3
P11.47032.0624
O21.47032.9212
Cl32.06242.9212

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 110.438
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability