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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-756.879174
Energy at 298.15K-756.880297
HF Energy-756.345859
Nuclear repulsion energy124.907855
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/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 1334 1256 140.44      
2 Σ 682 642 2.29      
3 Π 212 200 3.22      
3 Π 212 200 3.22      

Unscaled Zero Point Vibrational Energy (zpe) 1220.0 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1148.2 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 CCSD/cc-pVTZ
B
0.12981

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.456
P2 0.000 0.000 -0.438
O3 0.000 0.000 -1.909

Atom - Atom Distances (Å)
  P1 P2 O3
P11.89333.3650
P21.89331.4717
O33.36501.4717

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