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

using model chemistry: MP3=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes OH 1A1G
Energy calculated at MP3=FULL/6-31G
 hartrees
Energy at 0K-994.435145
Energy at 298.15K 
HF Energy-993.573243
Nuclear repulsion energy512.854822
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=FULL/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 616 616 0.00      
2 Eg 607 607 0.00      
2 Eg 607 607 0.00      
3 T1u 901 901 220.73      
3 T1u 901 901 220.73      
3 T1u 901 901 220.73      
4 T1u 418 418 47.73      
4 T1u 418 418 47.73      
4 T1u 418 418 47.73      
5 T2g 350 350 0.00      
5 T2g 350 350 0.00      
5 T2g 350 350 0.00      
6 T2u 233 233 0.00      
6 T2u 233 233 0.00      
6 T2u 233 233 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3767.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3767.4 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 MP3=FULL/6-31G
ABC
0.07446 0.07446 0.07446

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=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 1.726
F3 0.000 1.726 0.000
F4 1.726 0.000 0.000
F5 0.000 -1.726 0.000
F6 -1.726 0.000 0.000
F7 0.000 0.000 -1.726

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.72601.72601.72601.72601.72601.7260
F21.72602.44102.44102.44102.44103.4521
F31.72602.44102.44103.45212.44102.4410
F41.72602.44102.44102.44103.45212.4410
F51.72602.44103.45212.44102.44102.4410
F61.72602.44102.44103.45212.44102.4410
F71.72603.45212.44102.44102.44102.4410

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