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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP2=FULL/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/cc-pV(D+d)Z
 hartrees
Energy at 0K-994.633374
Energy at 298.15K 
HF Energy-993.879384
Nuclear repulsion energy226.687895
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=FULL/cc-pV(D+d)Z
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/cc-pV(D+d)Z
ABC
0.36112 0.09030 0.08375

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(D+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.399 0.865 -0.408
S2 0.399 -0.865 -0.408
F3 0.399 1.796 0.726
F4 -0.399 -1.796 0.726

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.90511.67012.8930
S21.90512.89301.6701
F31.67012.89303.6804
F42.89301.67013.6804

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 107.852 S2 S1 F3 107.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability