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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP4/TZVP

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/TZVP
 hartrees
Energy at 0K-796.546298
Energy at 298.15K-796.548385
HF Energy-796.230896
Nuclear repulsion energy83.645820
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/TZVP
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 2711 2610        
2 A 905 872        
3 A 509 490        
4 A 424 409        
5 B 2712 2611        
6 B 904 870        

Unscaled Zero Point Vibrational Energy (zpe) 4081.8 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 3930.3 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 MP4/TZVP
ABC
4.89314 0.22346 0.22346

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.051 -0.055
S2 0.000 -1.051 -0.055
H3 0.945 1.232 0.884
H4 -0.945 -1.232 0.884

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.10121.34432.6430
S22.10122.64301.3443
H31.34432.64303.1053
H42.64301.34433.1053

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.763 S2 S1 H3 97.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability