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

using model chemistry: QCISD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-756.784460
Energy at 298.15K-756.785437
HF Energy-756.300428
Nuclear repulsion energy122.763301
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)/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 Σ 1239 1193        
2 Σ 634 611        
3 Π 174 168        
3 Π 174 168        

Unscaled Zero Point Vibrational Energy (zpe) 1110.7 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1069.8 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)/TZVP
B
0.12549

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.479
P2 0.000 0.000 -0.442
O3 0.000 0.000 -1.945

Atom - Atom Distances (Å)
  P1 P2 O3
P11.92173.4242
P21.92171.5024
O33.42421.5024

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