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All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: CCSD/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/aug-cc-pVQZ
 hartrees
Energy at 0K-380.710691
Energy at 298.15K 
HF Energy-380.345801
Nuclear repulsion energy48.651816
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/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVQZ
ABC
4.66805 0.55098 0.49282

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 1.070 0.000
P2 0.056 -0.595 0.000
H3 -0.833 1.685 0.000
H4 1.000 1.600 0.000
H5 -1.352 -0.785 0.000

Atom - Atom Distances (Å)
  C1 P2 H3 H4 H5
C11.66491.08061.08232.3287
P21.66492.44652.38921.4207
H31.08062.44651.83442.5233
H41.08232.38921.83443.3494
H52.32871.42072.52333.3494

picture of Phosphaethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 P2 H5 97.687 P2 C1 H3 124.651
P2 C1 H4 119.333 H3 C1 H4 116.016
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability