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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD(T)/aug-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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-796.563670
Energy at 298.15K-796.565720
HF Energy-796.229395
Nuclear repulsion energy82.865768
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)/aug-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 2656 2557        
2 A 879 846        
3 A 488 470        
4 A 415 399        
5 B 2659 2559        
6 B 873 840        

Unscaled Zero Point Vibrational Energy (zpe) 3984.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3835.3 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)/aug-cc-pVDZ
ABC
4.77044 0.21953 0.21938

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.061 -0.056
S2 0.000 -1.061 -0.056
H3 0.963 1.229 0.889
H4 -0.963 -1.229 0.889

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.12111.35922.6576
S22.12112.65761.3592
H31.35922.65763.1234
H42.65761.35923.1234

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.134 S2 S1 H3 97.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability