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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-756.874372
Energy at 298.15K-756.875481
HF Energy-756.342906
Nuclear repulsion energy123.866122
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/Def2TZVPP
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 1301 1238 83.04      
2 Σ 640 609 2.69      
3 Π 217 206 2.60      
3 Π 217 206 2.60      

Unscaled Zero Point Vibrational Energy (zpe) 1187.2 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1129.6 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/Def2TZVPP
B
0.12764

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.451
P2 0.000 0.000 -0.435
O3 0.000 0.000 -1.904

Atom - Atom Distances (Å)
  P1 P2 O3
P11.88623.3549
P21.88621.4688
O33.35491.4688

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