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

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-308.452053
Energy at 298.15K 
HF Energy-308.027751
Nuclear repulsion energy98.021506
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 MP2/LANL2DZ
Rotational Constants (cm-1) from geometry optimized at MP2/LANL2DZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.355 0.278 0.000
F2 1.343 0.031 0.000
F3 -0.355 -0.262 1.663
F4 -0.355 -0.262 -1.663

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.71611.74841.7484
F21.71612.39492.3949
F31.74842.39493.3261
F41.74842.39493.3261

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 87.452 F2 S1 F4 87.452
F3 S1 F4 144.037
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability