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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP3=FULL/aug-cc-pCVTZ

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=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-797.330660
Energy at 298.15K 
HF Energy-796.266462
Nuclear repulsion energy84.992371
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=FULL/aug-cc-pCVTZ
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 2732 2732 0.05      
2 A 920 920 0.37      
3 A 529 529 0.02      
4 A 439 439 12.55      
5 B 2733 2733 1.00      
6 B 917 917 6.10      

Unscaled Zero Point Vibrational Energy (zpe) 4134.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4134.9 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=FULL/aug-cc-pCVTZ
ABC
4.95875 0.23155 0.23146

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pCVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.032 -0.055
S2 0.000 -1.032 -0.055
H3 0.942 1.216 0.874
H4 -0.942 -1.216 0.874

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06331.33612.6086
S22.06332.60861.3361
H31.33612.60863.0772
H42.60861.33613.0772

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.943 S2 S1 H3 97.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability