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

using model chemistry: MP4/cc-pVDZ

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 MP4/cc-pVDZ
 hartrees
Energy at 0K-756.748629
Energy at 298.15K-756.749627
HF Energy-756.264823
Nuclear repulsion energy120.261132
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 MP4/cc-pVDZ
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 1202 1163        
2 Σ 571 552        
3 Π 194 188        
3 Π 194 188        

Unscaled Zero Point Vibrational Energy (zpe) 1081.1 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 1045.3 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 MP4/cc-pVDZ
B
0.12049

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.509
P2 0.000 0.000 -0.449
O3 0.000 0.000 -1.987

Atom - Atom Distances (Å)
  P1 P2 O3
P11.95813.4959
P21.95811.5377
O33.49591.5377

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