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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-796.535340
Energy at 298.15K-796.537447
HF Energy-796.231022
Nuclear repulsion energy83.895683
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 MP3/TZVP
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 2747 2569 5.94      
2 A 920 860 0.71      
3 A 520 487 0.02      
4 A 429 402 17.27      
5 B 2748 2570 7.90      
6 B 918 858 7.07      

Unscaled Zero Point Vibrational Energy (zpe) 4140.8 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3872.5 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 MP3/TZVP
ABC
4.91784 0.22483 0.22483

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.047 -0.055
S2 0.000 -1.047 -0.055
H3 0.943 1.229 0.881
H4 -0.943 -1.229 0.881

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.09481.34092.6354
S22.09482.63541.3409
H31.34092.63543.0971
H42.63541.34093.0971

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.766 S2 S1 H3 97.766
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability