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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.117623
HF Energy-0.117623
Nuclear repulsion energy94.133440
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
0.41855 0.08404 0.07877

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.364 0.935 -0.382
S2 0.364 -0.935 -0.382
F3 0.364 1.858 0.679
F4 -0.364 -1.858 0.679

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S12.00691.58392.9878
S22.00692.98781.5839
F31.58392.98783.7866
F42.98781.58393.7866

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 112.087 S2 S1 F3 112.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability