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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: QCISD(T)/aug-cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD(T)/aug-cc-pCVTZ
 hartrees
Energy at 0K-796.689518
Energy at 298.15K 
HF Energy-796.266216
Nuclear repulsion energy84.590672
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 QCISD(T)/aug-cc-pCVTZ
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 2674 2674        
2 A 900 900        
3 A 516 516        
4 A 429 429        
5 B 2676 2676        
6 B 898 898        

Unscaled Zero Point Vibrational Energy (zpe) 4046.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4046.2 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 QCISD(T)/aug-cc-pCVTZ
ABC
4.90736 0.22939 0.22931

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.037 -0.055
S2 0.000 -1.037 -0.055
H3 0.947 1.221 0.879
H4 -0.947 -1.221 0.879

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07311.34292.6202
S22.07312.62021.3429
H31.34292.62023.0903
H42.62021.34293.0903

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.892 S2 S1 H3 97.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability