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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: QCISD(TQ)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD(TQ)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-796.580103
Energy at 298.15K 
HF Energy-796.229407
Nuclear repulsion energy82.839453
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 QCISD(TQ)=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)=FULL/aug-cc-pVDZ
ABC
4.77764 0.21928 0.21915

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.061 -0.056
S2 0.000 -1.061 -0.056
H3 0.962 1.228 0.888
H4 -0.962 -1.228 0.888

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.12261.35792.6562
S22.12262.65621.3579
H31.35792.65623.1194
H42.65621.35793.1194

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.039 S2 S1 H3 97.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability