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

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes OH 1A1G
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-995.677734
Energy at 298.15K 
HF Energy-994.229092
Nuclear repulsion energy556.797188
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 CCSD(T)/TZVP
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 726 699        
2 Eg 636 612        
2 Eg 636 612        
3 T1u 957 921        
3 T1u 957 921        
3 T1u 957 921        
4 T1u 593 571        
4 T1u 593 571        
4 T1u 593 571        
5 T2g 504 485        
5 T2g 504 485        
5 T2g 504 485        
6 T2u 338 325        
6 T2u 338 325        
6 T2u 338 325        

Unscaled Zero Point Vibrational Energy (zpe) 4587.8 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 4415.8 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 CCSD(T)/TZVP
ABC
0.08775 0.08775 0.08775

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

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 1.590
F3 0.000 1.590 0.000
F4 1.590 0.000 0.000
F5 0.000 -1.590 0.000
F6 -1.590 0.000 0.000
F7 0.000 0.000 -1.590

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.58991.58991.58991.58991.58991.5899
F21.58992.24852.24852.24852.24853.1799
F31.58992.24852.24853.17992.24852.2485
F41.58992.24852.24852.24853.17992.2485
F51.58992.24853.17992.24852.24852.2485
F61.58992.24852.24853.17992.24852.2485
F71.58993.17992.24852.24852.24852.2485

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