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All results from a given calculation for SF4 (Sulfur tetrafluoride)

using model chemistry: MP3/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/daug-cc-pVTZ
 hartrees
Energy at 0K-796.610445
Energy at 298.15K 
HF Energy-795.374108
Nuclear repulsion energy299.978005
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 MP3/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP3/daug-cc-pVTZ
ABC
0.22389 0.13745 0.10746

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.382
F2 0.000 1.639 0.255
F3 0.000 -1.639 0.255
F4 1.200 0.000 -0.594
F5 -1.200 0.000 -0.594

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.64431.64431.54731.5473
F21.64433.27862.20202.2020
F31.64433.27862.20202.2020
F41.54732.20202.20202.4010
F51.54732.20202.20202.4010

picture of Sulfur tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 171.104 F2 S1 F4 87.196
F2 S1 F5 87.196 F3 S1 F4 87.196
F3 S1 F5 87.196 F4 S1 F5 101.769
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability