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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP2/CEP-31G*

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-31G*
 hartrees
Energy at 0K-21.272796
Energy at 298.15K-21.274912
HF Energy-21.031730
Nuclear repulsion energy16.370945
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-31G*
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 2733 2595 10.41      
2 A 929 882 1.38      
3 A 542 515 0.11      
4 A 433 411 24.99      
5 B 2734 2596 13.69      
6 B 927 880 9.83      

Unscaled Zero Point Vibrational Energy (zpe) 4149.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3939.0 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-31G*
ABC
4.82502 0.22574 0.22567

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

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 0.955 1.238 0.887
H4 -0.955 -1.238 0.887

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.08921.35552.6476
S22.08922.64761.3555
H31.35552.64763.1267
H42.64761.35553.1267

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.196 S2 S1 H3 98.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability