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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCD/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 CCD/aug-cc-pCVTZ
 hartrees
Energy at 0K-796.667715
Energy at 298.15K 
HF Energy-796.266404
Nuclear repulsion energy84.886010
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 CCD/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 2714 2714 0.14      
2 A 920 920 0.43      
3 A 531 531 0.02      
4 A 437 437 12.46      
5 B 2716 2716 1.35      
6 B 919 919 6.03      

Unscaled Zero Point Vibrational Energy (zpe) 4118.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4118.2 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 CCD/aug-cc-pCVTZ
ABC
4.94026 0.23102 0.23096

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

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 0.943 1.219 0.877
H4 -0.943 -1.219 0.877

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06551.33892.6135
S22.06552.61351.3389
H31.33892.61353.0830
H42.61351.33893.0830

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.017 S2 S1 H3 98.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability