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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP2=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-796.704787
Energy at 298.15K-796.706926
HF Energy-796.262262
Nuclear repulsion energy85.200298
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 MP2=FULL/aug-cc-pVTZ
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 2739 2606 0.02      
2 A 917 872 0.23      
3 A 542 516 0.01      
4 A 447 426 12.92      
5 B 2740 2607 0.87      
6 B 910 865 6.35      

Unscaled Zero Point Vibrational Energy (zpe) 4147.8 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 3946.2 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 MP2=FULL/aug-cc-pVTZ
ABC
4.95677 0.23288 0.23275

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.029 -0.055
S2 0.000 -1.029 -0.055
H3 0.944 1.208 0.873
H4 -0.944 -1.208 0.873

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.05771.33562.5994
S22.05772.59941.3356
H31.33562.59943.0670
H42.59941.33563.0670

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.725 S2 S1 H3 97.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability