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All results from a given calculation for PPO (Phosphorus oxide phosphide)

using model chemistry: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-756.700067
Energy at 298.15K-756.700955
HF Energy-756.225883
Nuclear repulsion energy123.299582
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 CCSD(T)=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 1259 1222        
2 Σ 646 627        
3 Π 147 143        
3 Π 147 143        

Unscaled Zero Point Vibrational Energy (zpe) 1099.3 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 1067.1 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 CCSD(T)=FULL/6-31G*
B
0.12663

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.472
P2 0.000 0.000 -0.439
O3 0.000 0.000 -1.937

Atom - Atom Distances (Å)
  P1 P2 O3
P11.91123.4095
P21.91121.4983
O33.40951.4983

picture of Phosphorus oxide phosphide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
P1 P2 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability