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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-21.065464
Energy at 298.15K-21.067346
HF Energy-20.956423
Nuclear repulsion energy15.350828
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 MP2/CEP-121G
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 2497 2437 23.13      
2 A 813 794 0.86      
3 A 432 421 0.01      
4 A 334 326 31.80      
5 B 2498 2438 28.37      
6 B 800 781 2.57      

Unscaled Zero Point Vibrational Energy (zpe) 3687.0 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3598.5 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 MP2/CEP-121G
ABC
4.54784 0.19142 0.19104

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.137 -0.056
S2 0.000 -1.137 -0.056
H3 1.002 1.314 0.895
H4 -1.002 -1.314 0.895

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.27501.39252.8138
S22.27502.81381.3925
H31.39252.81383.3046
H42.81381.39253.3046

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.277 S2 S1 H3 97.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability