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/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-796.653853
Energy at 298.15K-796.655965
HF Energy-796.260809
Nuclear repulsion energy84.483102
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/cc-pVTZ
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 2699 2540 1.23      
2 A 908 854 0.37      
3 A 527 496 0.00      
4 A 433 408 13.71      
5 B 2701 2542 3.17      
6 B 907 854 4.73      

Unscaled Zero Point Vibrational Energy (zpe) 4087.4 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 3847.1 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/cc-pVTZ
ABC
4.91446 0.22861 0.22858

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.038 -0.055
S2 0.000 -1.038 -0.055
H3 0.944 1.222 0.880
H4 -0.944 -1.222 0.880

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07671.34182.6219
S22.07672.62191.3418
H31.34182.62193.0881
H42.62191.34183.0881

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.849 S2 S1 H3 97.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability