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

using model chemistry: MP2/6-31+G**

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 MP2/6-31+G**
 hartrees
Energy at 0K-756.660205
Energy at 298.15K-756.661107
HF Energy-756.232217
Nuclear repulsion energy122.489328
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 MP2/6-31+G**
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 1279 1203 88.02      
2 Σ 623 586 5.54      
3 Π 153 144 1.92      
3 Π 153 144 1.92      

Unscaled Zero Point Vibrational Energy (zpe) 1103.9 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1038.3 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 MP2/6-31+G**
B
0.12494

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.483
P2 0.000 0.000 -0.443
O3 0.000 0.000 -1.950

Atom - Atom Distances (Å)
  P1 P2 O3
P11.92533.4321
P21.92531.5068
O33.43211.5068

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