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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-796.529846
Energy at 298.15K-796.531993
HF Energy-796.200493
Nuclear repulsion energy85.019943
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 MP2/6-31G(2df,p)
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 2750 2598 0.02      
2 A 921 870 0.42      
3 A 546 516 0.03      
4 A 457 432 16.54      
5 B 2753 2600 0.61      
6 B 922 870 7.06      

Unscaled Zero Point Vibrational Energy (zpe) 4174.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3942.7 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 MP2/6-31G(2df,p)
ABC
4.93788 0.23193 0.23188

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.030 -0.054
S2 0.000 -1.030 -0.054
H3 0.954 1.213 0.870
H4 -0.954 -1.213 0.870

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.05961.34092.6068
S22.05962.60681.3409
H31.34092.60683.0871
H42.60681.34093.0871

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.862 S2 S1 H3 97.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability