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All results from a given calculation for SF5 (Sulfur pentafluoride)

using model chemistry: CCSD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C4V 2A1
Energy calculated at CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-896.350179
Energy at 298.15K 
HF Energy-894.793024
Nuclear repulsion energy415.570493
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(T)/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVTZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.204
F2 0.000 0.000 -1.350
F3 0.000 1.611 0.247
F4 -1.611 0.000 0.247
F5 0.000 -1.611 0.247
F6 1.611 0.000 0.247

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.55401.61181.61181.61181.6118
F21.55402.26822.26822.26822.2682
F31.61182.26822.27873.22252.2787
F41.61182.26822.27872.27873.2225
F51.61182.26823.22252.27872.2787
F61.61182.26822.27873.22252.2787

picture of Sulfur pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 91.509 F2 S1 F4 91.509
F2 S1 F5 91.509 F2 S1 F6 91.509
F3 S1 F4 89.960 F3 S1 F5 176.982
F3 S1 F6 89.960 F4 S1 F5 89.960
F4 S1 F6 176.982 F5 S1 F6 89.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability