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

using model chemistry: CCSD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-756.675038
Energy at 298.15K-756.675914
HF Energy-756.225553
Nuclear repulsion energy123.171589
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)/6-31G*
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 1253 1206        
2 Σ 643 619        
3 Π 144 138        
3 Π 144 138        

Unscaled Zero Point Vibrational Energy (zpe) 1092.0 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1050.6 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 CCSD(T)/6-31G*
B
0.12636

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 1.474
P2 0.000 0.000 -0.440
O3 0.000 0.000 -1.939

Atom - Atom Distances (Å)
  P1 P2 O3
P11.91373.4130
P21.91371.4993
O33.41301.4993

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