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All results from a given calculation for SF6 (Sulfur Hexafluoride)

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes OH 1A1G
Energy calculated at G3MP2
 hartrees
Energy at 0K-996.235642
Energy at 298.15K-996.229024
HF Energy-993.990220
Nuclear repulsion energy569.631403
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 HF/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1g 846 797 0.00      
2 Eg 737 695 0.00      
2 Eg 737 695 0.00      
3 T1u 1100 1037 458.63      
3 T1u 1100 1037 458.63      
3 T1u 1100 1037 458.63      
4 T1u 645 608 41.73      
4 T1u 645 608 41.73      
4 T1u 645 608 41.73      
5 T2g 548 517 0.00      
5 T2g 548 517 0.00      
5 T2g 548 517 0.00      
6 T2u 370 348 0.00      
6 T2u 370 348 0.00      
6 T2u 370 348 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5154.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4856.4 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 MP2=FULL/6-31G*
ABC
0.08747 0.08747 0.08747

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Oh

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.000
F2 0.000 0.000 1.592
F3 0.000 1.592 0.000
F4 1.592 0.000 0.000
F5 0.000 -1.592 0.000
F6 -1.592 0.000 0.000
F7 0.000 0.000 -1.592

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.59251.59251.59251.59251.59251.5925
F21.59252.25212.25212.25212.25213.1849
F31.59252.25212.25213.18492.25212.2521
F41.59252.25212.25212.25213.18492.2521
F51.59252.25213.18492.25212.25212.2521
F61.59252.25212.25213.18492.25212.2521
F71.59253.18492.25212.25212.25212.2521

picture of Sulfur Hexafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 90.000 F2 S1 F4 90.000
F2 S1 F5 90.000 F2 S1 F6 90.000
F2 S1 F7 180.000 F3 S1 F4 90.000
F3 S1 F5 180.000 F3 S1 F6 90.000
F3 S1 F7 90.000 F4 S1 F5 90.000
F4 S1 F6 180.000 F4 S1 F7 90.000
F5 S1 F6 90.000 F5 S1 F7 90.000
F6 S1 F7 90.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability