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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-796.483472
Energy at 298.15K-796.485604
HF Energy-796.181960
Nuclear repulsion energy84.494814
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 MP3=FULL/6-31G**
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 2795 2795 10.63      
2 A 948 948 2.18      
3 A 529 529 0.01      
4 A 445 445 17.18      
5 B 2796 2796 13.51      
6 B 945 945 15.90      

Unscaled Zero Point Vibrational Energy (zpe) 4228.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4228.5 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 MP3=FULL/6-31G**
ABC
4.99136 0.22817 0.22816

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.039 -0.055
S2 0.000 -1.039 -0.055
H3 0.936 1.234 0.875
H4 -0.936 -1.234 0.875

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07831.33352.6285
S22.07832.62851.3335
H31.33352.62853.0986
H42.62851.33353.0986

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.418 S2 S1 H3 98.418
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability