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All results from a given calculation for SiF (silicon monofluoride)

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

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 QCISD(TQ)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-388.891722
Energy at 298.15K 
HF Energy-388.430364
Nuclear repulsion energy41.598892
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/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)=FULL/aug-cc-pVQZ
B
0.58004

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.627
F2 0.000 0.000 -0.976

Atom - Atom Distances (Å)
  Si1 F2
Si11.6027
F21.6027

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