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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-756.993849
Energy at 298.15K-756.994908
HF Energy-756.280425
Nuclear repulsion energy123.508877
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=FULL/6-311G*
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 1313 1243 67.87      
2 Σ 627 593 3.00      
3 Π 203 192 3.11      
3 Π 203 192 3.11      

Unscaled Zero Point Vibrational Energy (zpe) 1172.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 1110.2 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 MP2=FULL/6-311G*
B
0.12695

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.472
P2 0.000 0.000 -0.442
O3 0.000 0.000 -1.931

Atom - Atom Distances (Å)
  P1 P2 O3
P11.91353.4032
P21.91351.4897
O33.40321.4897

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