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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD(T)/cc-pCVDZ

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)/cc-pCVDZ
 hartrees
Energy at 0K-796.539984
Energy at 298.15K-796.542065
HF Energy-796.225266
Nuclear repulsion energy83.406116
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)/cc-pCVDZ
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 2679 2601        
2 A 890 864        
3 A 502 487        
4 A 419 407        
5 B 2682 2604        
6 B 893 867        

Unscaled Zero Point Vibrational Energy (zpe) 4032.5 cm-1
Scaled (by 0.9709) Zero Point Vibrational Energy (zpe) 3915.1 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)/cc-pCVDZ
ABC
4.80181 0.22267 0.22265

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.052 -0.056
S2 0.000 -1.052 -0.056
H3 0.953 1.232 0.893
H4 -0.953 -1.232 0.893

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.10481.35642.6505
S22.10482.65051.3564
H31.35642.65053.1147
H42.65051.35643.1147

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.600 S2 S1 H3 97.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability