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

using model chemistry: QCISD(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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-896.352947
Energy at 298.15K 
HF Energy-894.792544
Nuclear repulsion energy415.179771
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)/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 -1.351
F3 0.000 1.613 0.247
F4 -1.613 0.000 0.247
F5 0.000 -1.613 0.247
F6 1.613 0.000 0.247

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.55491.61351.61351.61351.6135
F21.55492.27022.27022.27022.2702
F31.61352.27022.28103.22582.2810
F41.61352.27022.28102.28103.2258
F51.61352.27023.22582.28102.2810
F61.61352.27022.28103.22582.2810

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 91.515 F2 S1 F4 91.515
F2 S1 F5 91.515 F2 S1 F6 91.515
F3 S1 F4 89.960 F3 S1 F5 176.969
F3 S1 F6 89.960 F4 S1 F5 89.960
F4 S1 F6 176.969 F5 S1 F6 89.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability