return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD(T)=FULL/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)=FULL/cc-pVTZ
 hartrees
Energy at 0K-896.394188
Energy at 298.15K 
HF Energy-894.784023
Nuclear repulsion energy417.346505
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)=FULL/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is C4v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.203
F2 0.000 0.000 -1.346
F3 0.000 1.604 0.246
F4 -1.604 0.000 0.246
F5 0.000 -1.604 0.246
F6 1.604 0.000 0.246

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6
S11.54891.60451.60451.60451.6045
F21.54892.25962.25962.25962.2596
F31.60452.25962.26833.20792.2683
F41.60452.25962.26832.26833.2079
F51.60452.25963.20792.26832.2683
F61.60452.25962.26833.20792.2683

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 91.524 F2 S1 F4 91.524
F2 S1 F5 91.524 F2 S1 F6 91.524
F3 S1 F4 89.959 F3 S1 F5 176.952
F3 S1 F6 89.959 F4 S1 F5 89.959
F4 S1 F6 176.952 F5 S1 F6 89.959
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability