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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD/cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-796.659445
Energy at 298.15K-796.661573
HF Energy-796.265297
Nuclear repulsion energy84.883338
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-pV(T+d)Z
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 2702 2702 1.08      
2 A 914 914 0.39      
3 A 531 531 0.00      
4 A 445 445 13.26      
5 B 2704 2704 3.19      
6 B 915 915 5.81      

Unscaled Zero Point Vibrational Energy (zpe) 4104.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4104.9 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-pV(T+d)Z
ABC
4.94226 0.23098 0.23096

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pV(T+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.033 -0.055
S2 0.000 -1.033 -0.055
H3 0.941 1.221 0.878
H4 -0.941 -1.221 0.878

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06551.33892.6147
S22.06552.61471.3389
H31.33892.61473.0836
H42.61471.33893.0836

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.087 S2 S1 H3 98.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability