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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP3=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-796.763807
Energy at 298.15K-796.765909
HF Energy-796.230101
Nuclear repulsion energy84.084222
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 MP3=FULL/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 2775 2775 5.04      
2 A 921 921 1.25      
3 A 508 508 0.00      
4 A 434 434 16.85      
5 B 2776 2776 7.41      
6 B 917 917 12.27      

Unscaled Zero Point Vibrational Energy (zpe) 4165.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4165.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-311G**
ABC
4.95390 0.22577 0.22575

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.045 -0.055
S2 0.000 -1.045 -0.055
H3 0.938 1.229 0.879
H4 -0.938 -1.229 0.879

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.09031.33652.6314
S22.09032.63141.3365
H31.33652.63143.0924
H42.63141.33653.0924

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.905 S2 S1 H3 97.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability