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

using model chemistry: MP4/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes OH 1A1G
Energy calculated at MP4/Def2TZVPP
 hartrees
Energy at 0K-996.135240
Energy at 298.15K 
HF Energy-994.348937
Nuclear repulsion energy564.449393
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 MP4/Def2TZVPP
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 771 771        
2 Eg 647 647        
2 Eg 647 647        
3 T1u 958 958        
3 T1u 958 958        
3 T1u 958 958        
4 T1u 613 613        
4 T1u 613 613        
4 T1u 613 613        
5 T2g 522 522        
5 T2g 522 522        
5 T2g 522 522        
6 T2u 345 345        
6 T2u 345 345        
6 T2u 345 345        

Unscaled Zero Point Vibrational Energy (zpe) 4688.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4688.3 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 MP4/Def2TZVPP
ABC
0.09021 0.09021 0.09021

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

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 1.568
F3 0.000 1.568 0.000
F4 1.568 0.000 0.000
F5 0.000 -1.568 0.000
F6 -1.568 0.000 0.000
F7 0.000 0.000 -1.568

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.56821.56821.56821.56821.56821.5682
F21.56822.21772.21772.21772.21773.1363
F31.56822.21772.21773.13632.21772.2177
F41.56822.21772.21772.21773.13632.2177
F51.56822.21773.13632.21772.21772.2177
F61.56822.21772.21773.13632.21772.2177
F71.56823.13632.21772.21772.21772.2177

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