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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-796.538656
Energy at 298.15K-796.540737
HF Energy-796.223494
Nuclear repulsion energy83.478519
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=FULL/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 2711 2711 6.68      
2 A 901 901 0.33      
3 A 509 509 0.06      
4 A 419 419 16.03      
5 B 2713 2713 10.24      
6 B 904 904 3.59      

Unscaled Zero Point Vibrational Energy (zpe) 4078.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4078.4 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=FULL/cc-pVDZ
ABC
4.82136 0.22296 0.22293

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.052 -0.056
S2 0.000 -1.052 -0.056
H3 0.953 1.229 0.889
H4 -0.953 -1.229 0.889

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.10361.35352.6466
S22.10362.64661.3535
H31.35352.64663.1110
H42.64661.35353.1110

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.543 S2 S1 H3 97.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability