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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD(T)=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-796.604416
Energy at 298.15K-796.606498
HF Energy-796.230834
Nuclear repulsion energy83.567184
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/TZVP
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 2686 2568        
2 A 903 863        
3 A 506 483        
4 A 423 404        
5 B 2687 2569        
6 B 901 862        

Unscaled Zero Point Vibrational Energy (zpe) 4053.1 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3874.8 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)=FULL/TZVP
ABC
4.88097 0.22306 0.22306

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.052 -0.055
S2 0.000 -1.052 -0.055
H3 0.946 1.233 0.885
H4 -0.946 -1.233 0.885

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.10311.34592.6455
S22.10312.64551.3459
H31.34592.64553.1084
H42.64551.34593.1084

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.756 S2 S1 H3 97.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability