return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes OH 1A1G
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-995.224750
Energy at 298.15K 
HF Energy-994.001365
Nuclear repulsion energy555.752610
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 CCD/6-31+G**
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 764 720 0.00      
2 Eg 656 618 0.00      
2 Eg 656 618 0.00      
3 T1u 981 924 442.37      
3 T1u 981 924 442.37      
3 T1u 981 924 442.37      
4 T1u 593 558 34.35      
4 T1u 593 558 34.35      
4 T1u 593 558 34.35      
5 T2g 498 469 0.00      
5 T2g 498 469 0.00      
5 T2g 498 469 0.00      
6 T2u 332 312 0.00      
6 T2u 332 312 0.00      
6 T2u 332 312 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4641.5 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 4373.7 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 CCD/6-31+G**
ABC
0.08744 0.08744 0.08744

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

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 1.593
F3 0.000 1.593 0.000
F4 1.593 0.000 0.000
F5 0.000 -1.593 0.000
F6 -1.593 0.000 0.000
F7 0.000 0.000 -1.593

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.59281.59281.59281.59281.59281.5928
F21.59282.25262.25262.25262.25263.1856
F31.59282.25262.25263.18562.25262.2526
F41.59282.25262.25262.25263.18562.2526
F51.59282.25263.18562.25262.25262.2526
F61.59282.25262.25263.18562.25262.2526
F71.59283.18562.25262.25262.25262.2526

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