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All results from a given calculation for PH3 (Phosphine)

using model chemistry: QCISD(TQ)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(TQ)=FULL/cc-pVQZ
 hartrees
Energy at 0K-342.762807
Energy at 298.15K 
HF Energy-342.492421
Nuclear repulsion energy17.649307
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 QCISD(TQ)=FULL/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)=FULL/cc-pVQZ
ABC
4.51403 4.51403 3.96048

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/cc-pVQZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.127
H2 0.000 1.187 -0.636
H3 1.028 -0.593 -0.636
H4 -1.028 -0.593 -0.636

Atom - Atom Distances (Å)
  P1 H2 H3 H4
P11.41101.41101.4110
H21.41102.05512.0551
H31.41102.05512.0551
H41.41102.05512.0551

picture of Phosphine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 93.478 H2 P1 H4 93.478
H3 P1 H4 93.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability