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

using model chemistry: MP3/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/cc-pVTZ
 hartrees
Energy at 0K-796.560323
Energy at 298.15K 
HF Energy-795.362564
Nuclear repulsion energy300.458220
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 942 890 120.03      
2 A1 603 570 4.07      
3 A1 556 526 27.23      
4 A1 236 223 0.78      
5 A2 488 461 0.00      
6 B1 920 869 177.87      
7 B1 376 355 12.51      
8 B2 797 753 656.13      
9 B2 560 529 2.17      

Unscaled Zero Point Vibrational Energy (zpe) 2738.7 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 2587.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3/cc-pVTZ
ABC
0.22386 0.13793 0.10797

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.380
F2 0.000 1.635 0.259
F3 0.000 -1.635 0.259
F4 1.199 0.000 -0.597
F5 -1.199 0.000 -0.597

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5
S11.63901.63901.54621.5462
F21.63903.26922.20052.2005
F31.63903.26922.20052.2005
F41.54622.20052.20052.3976
F51.54622.20052.20052.3976

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 171.588 F2 S1 F4 87.345
F2 S1 F5 87.345 F3 S1 F4 87.345
F3 S1 F5 87.345 F4 S1 F5 101.673
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability