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

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes OH 1A1G
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-606.979851
Energy at 298.15K 
HF Energy-606.104701
Nuclear repulsion energy339.550463
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
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 542 522 0.00      
2 Eg 533 513 0.00      
2 Eg 533 513 0.00      
3 T1u 758 730 251.57      
3 T1u 758 730 251.57      
3 T1u 758 730 251.57      
4 T1u 386 372 29.63      
4 T1u 386 372 29.63      
4 T1u 386 372 29.63      
5 T2g 340 328 0.00      
5 T2g 340 328 0.00      
5 T2g 340 328 0.00      
6 T2u 220 212 0.00      
6 T2u 220 212 0.00      
6 T2u 220 212 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3360.4 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3236.4 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/LANL2DZ
ABC
0.07117 0.07117 0.07117

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

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 1.765
F3 0.000 1.765 0.000
F4 1.765 0.000 0.000
F5 0.000 -1.765 0.000
F6 -1.765 0.000 0.000
F7 0.000 0.000 -1.765

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.76541.76541.76541.76541.76541.7654
F21.76542.49672.49672.49672.49673.5309
F31.76542.49672.49673.53092.49672.4967
F41.76542.49672.49672.49673.53092.4967
F51.76542.49673.53092.49672.49672.4967
F61.76542.49672.49673.53092.49672.4967
F71.76543.53092.49672.49672.49672.4967

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