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

using model chemistry: CCSD(T)/aug-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(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-756.927502
Energy at 298.15K-756.928557
HF Energy-756.345838
Nuclear repulsion energy123.634490
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)/aug-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 1272 1233        
2 Σ 646 627        
3 Π 196 190        
3 Π 196 190        

Unscaled Zero Point Vibrational Energy (zpe) 1154.8 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 1120.1 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)/aug-cc-pVTZ
B
0.12720

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-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
P11.91243.3996
P21.91241.4872
O33.39961.4872

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