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

using model chemistry: QCISD(T)/cc-pVTZ

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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-756.916060
Energy at 298.15K-756.917114
HF Energy-756.342967
Nuclear repulsion energy123.650337
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 QCISD(T)/cc-pVTZ
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 1274 1209        
2 Σ 645 612        
3 Π 196 186        
3 Π 196 186        

Unscaled Zero Point Vibrational Energy (zpe) 1155.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1096.3 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 QCISD(T)/cc-pVTZ
B
0.12722

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.471
P2 0.000 0.000 -0.442
O3 0.000 0.000 -1.929

Atom - Atom Distances (Å)
  P1 P2 O3
P11.91243.3991
P21.91241.4866
O33.39911.4866

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