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)=FULL/cc-pVQZ

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)=FULL/cc-pVQZ
 hartrees
Energy at 0K-796.829810
Energy at 298.15K-796.831920
HF Energy-796.270233
Nuclear repulsion energy84.947868
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)=FULL/cc-pVQZ
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 2667 2575        
2 A 904 873        
3 A 526 508        
4 A 435 421        
5 B 2670 2578        
6 B 903 872        

Unscaled Zero Point Vibrational Energy (zpe) 4052.4 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 3913.0 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)=FULL/cc-pVQZ
ABC
4.92315 0.23155 0.23149

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.031 -0.055
S2 0.000 -1.031 -0.055
H3 0.945 1.218 0.878
H4 -0.945 -1.218 0.878

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06301.34112.6122
S22.06302.61221.3411
H31.34112.61223.0828
H42.61221.34113.0828

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.989 S2 S1 H3 97.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability