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All results from a given calculation for FSSF (Difluorodisulfane)

using model chemistry: MP4/aug-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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-994.954184
Energy at 298.15K 
HF Energy-994.007029
Nuclear repulsion energy228.156111
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/aug-cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP4/aug-cc-pV(T+d)Z
ABC
0.36909 0.09125 0.08434

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.389 0.867 -0.407
S2 0.389 -0.867 -0.407
F3 0.389 1.786 0.723
F4 -0.389 -1.786 0.723

Atom - Atom Distances (Å)
  S1 S2 F3 F4
S11.90121.65062.8839
S21.90122.88391.6506
F31.65062.88393.6557
F42.88391.65063.6557

picture of Difluorodisulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 F4 108.365 S2 S1 F3 108.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability