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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-796.465434
Energy at 298.15K-796.467550
HF Energy-796.173719
Nuclear repulsion energy84.217790
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/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 2688 2553 17.12      
2 A 938 891 1.55      
3 A 523 497 0.02      
4 A 443 421 18.59      
5 B 2689 2554 22.70      
6 B 938 891 13.81      

Unscaled Zero Point Vibrational Energy (zpe) 4109.0 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 3902.8 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=FULL/6-31G*
ABC
4.88139 0.22736 0.22736

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.040 -0.055
S2 0.000 -1.040 -0.055
H3 0.946 1.246 0.885
H4 -0.946 -1.246 0.885

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.08071.34992.6469
S22.08072.64691.3499
H31.34992.64693.1289
H42.64691.34993.1289

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.751 S2 S1 H3 98.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability