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All results from a given calculation for SiP (Silicon monophosphide)

using model chemistry: MP2/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at MP2/daug-cc-pVTZ
 hartrees
Energy at 0K-629.839876
Energy at 298.15K 
HF Energy-629.603039
Nuclear repulsion energy55.638854
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/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2/daug-cc-pVTZ
B
0.28748

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.033
P2 0.000 0.000 0.964

Atom - Atom Distances (Å)
  Si1 P2
Si11.9973
P21.9973

picture of Silicon monophosphide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability