return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-796.534481
Energy at 298.15K-796.536541
HF Energy-796.223283
Nuclear repulsion energy83.226332
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 CCSD(T)/cc-pVDZ
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 2680 2623        
2 A 887 869        
3 A 498 487        
4 A 413 404        
5 B 2683 2626        
6 B 890 871        

Unscaled Zero Point Vibrational Energy (zpe) 4025.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3939.8 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 CCSD(T)/cc-pVDZ
ABC
4.79366 0.22159 0.22156

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.055 -0.056
S2 0.000 -1.055 -0.056
H3 0.956 1.231 0.892
H4 -0.956 -1.231 0.892

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.11031.35702.6529
S22.11032.65291.3570
H31.35702.65293.1170
H42.65291.35703.1170

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.453 S2 S1 H3 97.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability