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

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-995.241128
Energy at 298.15K 
HF Energy-993.996938
Nuclear repulsion energy552.064732
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 MP2/6-31+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 736 692 0.00      
2 Eg 631 594 0.00      
2 Eg 631 594 0.00      
3 T1u 943 887 445.83      
3 T1u 943 887 445.83      
3 T1u 943 887 445.83      
4 T1u 575 540 29.62      
4 T1u 575 540 29.62      
4 T1u 575 540 29.62      
5 T2g 484 455 0.00      
5 T2g 484 455 0.00      
5 T2g 484 455 0.00      
6 T2u 320 301 0.00      
6 T2u 320 301 0.00      
6 T2u 320 301 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4481.1 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 4214.9 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 MP2/6-31+G**
ABC
0.08628 0.08628 0.08628

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+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 1.603
F3 0.000 1.603 0.000
F4 1.603 0.000 0.000
F5 0.000 -1.603 0.000
F6 -1.603 0.000 0.000
F7 0.000 0.000 -1.603

Atom - Atom Distances (Å)
  S1 F2 F3 F4 F5 F6 F7
S11.60351.60351.60351.60351.60351.6035
F21.60352.26762.26762.26762.26763.2069
F31.60352.26762.26763.20692.26762.2676
F41.60352.26762.26762.26763.20692.2676
F51.60352.26763.20692.26762.26762.2676
F61.60352.26762.26763.20692.26762.2676
F71.60353.20692.26762.26762.26762.2676

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