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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: CCD/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 CCD/cc-pV(T+d)Z
 hartrees
Energy at 0K-994.866831
Energy at 298.15K 
HF Energy-994.003513
Nuclear repulsion energy230.511785
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 CCD/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at CCD/cc-pV(T+d)Z
ABC
0.37395 0.09351 0.08676

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.392 0.874 -0.401
S2 0.392 -0.874 -0.401
F3 0.392 1.745 0.713
F4 -0.392 -1.745 0.713

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.91621.61622.8466
S21.91622.84661.6162
F31.61622.84663.5776
F42.84661.61623.5776

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 107.078 S2 S1 F3 107.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability