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All results from a given calculation for SF3 (Sulfur trifluoride)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-697.129037
Energy at 298.15K 
HF Energy-695.906016
Nuclear repulsion energy191.935967
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-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/cc-pVQZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.317 -0.191 0.000
F2 1.198 0.214 0.000
F3 -0.317 0.063 1.638
F4 -0.317 0.063 -1.638

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.56851.65761.6576
F21.56852.23662.2366
F31.65762.23663.2761
F41.65762.23663.2761

picture of Sulfur trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 87.733 F2 S1 F4 87.733
F3 S1 F4 162.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability