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All results from a given calculation for SiF2 (Silicon difluoride)

using model chemistry: QCISD(T)/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-488.650992
Energy at 298.15K 
HF Energy-488.003201
Nuclear repulsion energy100.023289
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(T)/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/daug-cc-pVTZ
ABC
0.97887 0.28978 0.22359

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.582
F2 0.000 1.237 -0.452
F3 0.000 -1.237 -0.452

Atom - Atom Distances (Å)
  Si1 F2 F3
Si11.61241.6124
F21.61242.4747
F31.61242.4747

picture of Silicon difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Si1 F3 100.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability