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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-797.353343
Energy at 298.15K 
HF Energy-796.266310
Nuclear repulsion energy84.750284
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/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 2680 2680        
2 A 903 903        
3 A 518 518        
4 A 431 431        
5 B 2682 2682        
6 B 901 901        

Unscaled Zero Point Vibrational Energy (zpe) 4057.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4057.2 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 CCSD(T)=FULL/aug-cc-pCVTZ
ABC
4.92085 0.23029 0.23022

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.034 -0.055
S2 0.000 -1.034 -0.055
H3 0.945 1.219 0.878
H4 -0.945 -1.219 0.878

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06901.34112.6155
S22.06902.61551.3411
H31.34112.61553.0844
H42.61551.34113.0844

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.889 S2 S1 H3 97.889
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability