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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP4/cc-pV(T+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 MP4/cc-pV(T+d)Z
 hartrees
Energy at 0K-994.918195
Energy at 298.15K 
HF Energy-994.000683
Nuclear repulsion energy228.521918
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 MP4/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pV(T+d)Z
ABC
0.37381 0.09115 0.08444

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.388 0.871 -0.403
S2 0.388 -0.871 -0.403
F3 0.388 1.785 0.717
F4 -0.388 -1.785 0.717

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.90751.64052.8827
S21.90752.88271.6405
F31.64052.88273.6532
F42.88271.64053.6532

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 108.445 S2 S1 F3 108.445
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability