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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CISD/6-31G**
 hartrees
Energy at 0K-796.442407
Energy at 298.15K-796.444555
HF Energy-796.182010
Nuclear repulsion energy84.633276
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 CISD/6-31G**
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 2807 2575 10.16      
2 A 961 881 2.41      
3 A 540 496 0.00      
4 A 447 410 17.50      
5 B 2808 2576 13.68      
6 B 959 880 16.08      

Unscaled Zero Point Vibrational Energy (zpe) 4260.8 cm-1
Scaled (by 0.9176) Zero Point Vibrational Energy (zpe) 3909.7 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 CISD/6-31G**
ABC
5.00406 0.22898 0.22897

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.037 -0.055
S2 0.000 -1.037 -0.055
H3 0.934 1.236 0.874
H4 -0.934 -1.236 0.874

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07431.33252.6274
S22.07432.62741.3325
H31.33252.62743.0990
H42.62741.33253.0990

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.583 S2 S1 H3 98.583
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability