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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-994.460102
Energy at 298.15K 
HF Energy-993.571031
Nuclear repulsion energy511.061413
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 QCISD/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 612 589 0.00      
2 Eg 596 575 0.00      
2 Eg 596 575 0.00      
3 T1u 890 857 215.90      
3 T1u 890 857 215.90      
3 T1u 890 857 215.90      
4 T1u 410 395 46.98      
4 T1u 410 395 46.98      
4 T1u 410 395 46.98      
5 T2g 345 332 0.00      
5 T2g 345 332 0.00      
5 T2g 345 332 0.00      
6 T2u 227 218 0.00      
6 T2u 227 218 0.00      
6 T2u 227 218 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3708.9 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3573.9 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 QCISD/6-31G
ABC
0.07394 0.07394 0.07394

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 1.732
F3 0.000 1.732 0.000
F4 1.732 0.000 0.000
F5 0.000 -1.732 0.000
F6 -1.732 0.000 0.000
F7 0.000 0.000 -1.732

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.73211.73211.73211.73211.73211.7321
F21.73212.44962.44962.44962.44963.4642
F31.73212.44962.44963.46422.44962.4496
F41.73212.44962.44962.44963.46422.4496
F51.73212.44963.46422.44962.44962.4496
F61.73212.44962.44963.46422.44962.4496
F71.73213.46422.44962.44962.44962.4496

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