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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-796.562193
Energy at 298.15K-796.564250
HF Energy-796.229492
Nuclear repulsion energy82.956133
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 MP4/6-31G*
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 2687 2625        
2 A 930 908        
3 A 517 505        
4 A 440 429        
5 B 2688 2626        
6 B 929 907        

Unscaled Zero Point Vibrational Energy (zpe) 4095.1 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 4000.5 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 MP4/aug-cc-pVDZ
ABC
4.77892 0.22001 0.21989

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.059 -0.056
S2 0.000 -1.059 -0.056
H3 0.962 1.228 0.888
H4 -0.962 -1.228 0.888

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.11871.35802.6549
S22.11872.65491.3580
H31.35802.65493.1197
H42.65491.35803.1197

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.140 S2 S1 H3 97.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability