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

using model chemistry: CCSD/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/cc-pVQZ
 hartrees
Energy at 0K-796.726970
Energy at 298.15K 
HF Energy-795.410649
Nuclear repulsion energy300.844005
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/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pVQZ
ABC
0.22494 0.13805 0.10816

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.378
F2 0.000 1.635 0.259
F3 0.000 -1.635 0.259
F4 1.196 0.000 -0.596
F5 -1.196 0.000 -0.596

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63881.63881.54221.5422
F21.63883.26902.19832.1983
F31.63883.26902.19832.1983
F41.54222.19832.19832.3919
F51.54222.19832.19832.3919

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 171.685 F2 S1 F4 87.376
F2 S1 F5 87.376 F3 S1 F4 87.376
F3 S1 F5 87.376 F4 S1 F5 101.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability