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

using model chemistry: QCISD(T)/6-311G*

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(T)/6-311G*
 hartrees
Energy at 0K-995.569355
Energy at 298.15K 
HF Energy-994.128981
Nuclear repulsion energy557.838643
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(T)/6-311G*
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 716 689        
2 Eg 625 602        
2 Eg 625 602        
3 T1u 938 903        
3 T1u 938 903        
3 T1u 938 903        
4 T1u 589 568        
4 T1u 589 567        
4 T1u 589 567        
5 T2g 499 480        
5 T2g 499 480        
5 T2g 499 480        
6 T2u 334 322        
6 T2u 334 322        
6 T2u 334 322        

Unscaled Zero Point Vibrational Energy (zpe) 4523.4 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 4355.1 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(T)/6-311G*
ABC
0.08808 0.08808 0.08808

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

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 1.587
F3 0.000 1.587 0.000
F4 1.587 0.000 0.000
F5 0.000 -1.587 0.000
F6 -1.587 0.000 0.000
F7 0.000 0.000 -1.587

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.58701.58701.58701.58701.58701.5870
F21.58702.24432.24432.24432.24433.1739
F31.58702.24432.24433.17392.24432.2443
F41.58702.24432.24432.24433.17392.2443
F51.58702.24433.17392.24432.24432.2443
F61.58702.24432.24433.17392.24432.2443
F71.58703.17392.24432.24432.24432.2443

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