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All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.306239
HF Energy-0.306239
Nuclear repulsion energy170.310171
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
0.19977 0.16788 0.10343

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.453
F2 0.000 1.535 -0.071
F3 0.000 -1.535 -0.071
F4 1.391 0.000 -0.331
F5 -1.391 0.000 -0.331

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.62181.62181.59631.5963
F21.62183.06962.08732.0873
F31.62183.06962.08732.0873
F41.59632.08732.08732.7812
F51.59632.08732.08732.7812

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 142.297 F2 S1 F4 80.870
F2 S1 F5 80.870 F3 S1 F4 80.870
F3 S1 F5 80.870 F4 S1 F5 121.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability