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All results from a given calculation for S2F10 (disulphur decafluoride)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D4D 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-259.012888
Energy at 298.15K 
HF Energy-257.351804
Nuclear repulsion energy479.133367
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/CEP-121G
Rotational Constants (cm-1) from geometry optimized at MP2/CEP-121G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 2.191
S2 0.000 0.000 -2.191
F3 0.000 1.862 2.032
F4 -1.862 0.000 2.032
F5 0.000 -1.862 2.032
F6 1.862 0.000 2.032
F7 0.000 0.000 3.931
F8 1.316 1.316 -2.032
F9 1.316 -1.316 -2.032
F10 -1.316 -1.316 -2.032
F11 -1.316 1.316 -2.032
F12 0.000 0.000 -3.931

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S14.38291.86841.86841.86841.86841.73954.61594.61594.61594.61596.1224
S24.38294.61594.61594.61594.61596.12241.86841.86841.86841.86841.7395
F31.86844.61592.63273.72322.63272.65894.30725.32485.32484.30726.2471
F41.86844.61592.63272.63273.72322.65895.32485.32484.30724.30726.2471
F51.86844.61593.72322.63272.63272.65895.32484.30724.30725.32486.2471
F61.86844.61592.63273.72322.63272.65894.30724.30725.32485.32486.2471
F71.73956.12242.65892.65892.65892.65896.24716.24716.24716.24717.8619
F84.61591.86844.30725.32485.32484.30726.24712.63273.72322.63272.6589
F94.61591.86845.32485.32484.30724.30726.24712.63272.63273.72322.6589
F104.61591.86845.32484.30724.30725.32486.24713.72322.63272.63272.6589
F114.61591.86844.30724.30725.32485.32486.24712.63273.72322.63272.6589
F126.12241.73956.24716.24716.24716.24717.86192.65892.65892.65892.6589

picture of disulphur decafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F8 85.115 S1 S2 F9 85.115
S1 S2 F10 85.115 S1 S2 F11 85.115
S1 S2 F12 180.000 S2 S1 F3 85.115
S2 S1 F4 85.115 S2 S1 F5 85.115
S2 S1 F6 85.115 S2 S1 F7 180.000
F3 S1 F4 89.585 F3 S1 F5 170.231
F3 S1 F6 89.585 F3 S1 F7 94.885
F4 S1 F5 89.585 F4 S1 F6 170.231
F4 S1 F7 94.885 F5 S1 F6 89.585
F5 S1 F7 94.885 F6 S1 F7 94.885
F8 S2 F9 89.585 F8 S2 F10 170.231
F8 S2 F11 89.585 F8 S2 F12 94.885
F9 S2 F10 89.585 F9 S2 F11 170.231
F9 S2 F12 94.885 F10 S2 F11 89.585
F10 S2 F12 94.885 F11 S2 F12 94.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability