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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-994.303752
Energy at 298.15K 
HF Energy-993.579801
Nuclear repulsion energy520.110671
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 CISD/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 677 635 0.00      
2 Eg 648 608 0.00      
2 Eg 648 608 0.00      
3 T1u 967 907 279.84      
3 T1u 967 907 279.84      
3 T1u 967 907 279.84      
4 T1u 448 420 57.39      
4 T1u 448 420 57.39      
4 T1u 448 420 57.39      
5 T2g 375 352 0.00      
5 T2g 375 352 0.00      
5 T2g 375 352 0.00      
6 T2u 251 235 0.00      
6 T2u 251 235 0.00      
6 T2u 251 235 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4047.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3796.0 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 CISD/6-31G
ABC
0.07658 0.07658 0.07658

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.702
F3 0.000 1.702 0.000
F4 1.702 0.000 0.000
F5 0.000 -1.702 0.000
F6 -1.702 0.000 0.000
F7 0.000 0.000 -1.702

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.70201.70201.70201.70201.70201.7020
F21.70202.40692.40692.40692.40693.4039
F31.70202.40692.40693.40392.40692.4069
F41.70202.40692.40692.40693.40392.4069
F51.70202.40693.40392.40692.40692.4069
F61.70202.40692.40693.40392.40692.4069
F71.70203.40392.40692.40692.40692.4069

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