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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP2=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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-796.706630
Energy at 298.15K-796.708752
HF Energy-796.219245
Nuclear repulsion energy84.280199
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=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 2664 2524 5.93      
2 A 937 887 0.33      
3 A 515 488 0.05      
4 A 448 424 22.95      
5 B 2666 2525 9.81      
6 B 934 884 8.95      

Unscaled Zero Point Vibrational Energy (zpe) 4081.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 3865.5 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=FULL/6-311G*
ABC
4.91989 0.22748 0.22746

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.040 -0.055
S2 0.000 -1.040 -0.055
H3 0.942 1.248 0.882
H4 -0.942 -1.248 0.882

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.08031.34512.6457
S22.08032.64571.3451
H31.34512.64573.1268
H42.64571.34513.1268

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.873 S2 S1 H3 98.873
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability