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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP3/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-796.653636
Energy at 298.15K-796.655749
HF Energy-796.260845
Nuclear repulsion energy84.513464
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/cc-pVTZ
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 2723 2573 0.65      
2 A 908 858 0.35      
3 A 527 498 0.00      
4 A 434 410 14.00      
5 B 2725 2574 1.92      
6 B 907 857 4.43      

Unscaled Zero Point Vibrational Energy (zpe) 4112.2 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 3884.8 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/cc-pVTZ
ABC
4.92698 0.22870 0.22865

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.038 -0.055
S2 0.000 -1.038 -0.055
H3 0.944 1.219 0.879
H4 -0.944 -1.219 0.879

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07661.33982.6191
S22.07662.61911.3398
H31.33982.61913.0842
H42.61911.33983.0842

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.773 S2 S1 H3 97.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability