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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-1790.309780
Energy at 298.15K 
HF Energy-1788.382786
Nuclear repulsion energy887.150556
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/SDD
Rotational Constants (cm-1) from geometry optimized at MP2/SDD
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is D4d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 6.539
S2 0.000 0.000 -6.539
F3 0.000 1.739 6.650
F4 -1.739 0.000 6.650
F5 0.000 -1.739 6.650
F6 1.739 0.000 6.650
F7 0.000 0.000 8.581
F8 1.229 1.229 -6.650
F9 1.229 -1.229 -6.650
F10 -1.229 -1.229 -6.650
F11 -1.229 1.229 -6.650
F12 0.000 0.000 -8.581

Atom - Atom Distances (Å)
  S1 S2 F3 F4 F5 F6 F7 F8 F9 F10 F11 F12
S113.07831.74211.74211.74211.74212.042113.303413.303413.303413.303415.1204
S213.078313.303413.303413.303413.303415.12041.74211.74211.74211.74212.0421
F31.742113.30342.45873.47712.45872.598413.366713.682713.682713.366715.3303
F41.742113.30342.45872.45873.47712.598413.682713.682713.366713.366715.3303
F51.742113.30343.47712.45872.45872.598413.682713.366713.366713.682715.3303
F61.742113.30342.45873.47712.45872.598413.366713.366713.682713.682715.3303
F72.042115.12042.59842.59842.59842.598415.330315.330315.330315.330317.1626
F813.30341.742113.366713.682713.682713.366715.33032.45873.47712.45872.5984
F913.30341.742113.682713.682713.366713.366715.33032.45872.45873.47712.5984
F1013.30341.742113.682713.366713.366713.682715.33033.47712.45872.45872.5984
F1113.30341.742113.366713.366713.682713.682715.33032.45873.47712.45872.5984
F1215.12042.042115.330315.330315.330315.330317.16262.59842.59842.59842.5984

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 93.653 S1 S2 F9 93.653
S1 S2 F10 93.653 S1 S2 F11 93.653
S1 S2 F12 180.000 S2 S1 F3 93.653
S2 S1 F4 93.653 S2 S1 F5 93.653
S2 S1 F6 93.653 S2 S1 F7 180.000
F3 S1 F4 89.767 F3 S1 F5 172.694
F3 S1 F6 89.767 F3 S1 F7 86.347
F4 S1 F5 89.767 F4 S1 F6 172.694
F4 S1 F7 86.347 F5 S1 F6 89.767
F5 S1 F7 86.347 F6 S1 F7 86.347
F8 S2 F9 89.767 F8 S2 F10 172.694
F8 S2 F11 89.767 F8 S2 F12 86.347
F9 S2 F10 89.767 F9 S2 F11 172.694
F9 S2 F12 86.347 F10 S2 F11 89.767
F10 S2 F12 86.347 F11 S2 F12 86.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability