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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-796.432346
Energy at 298.15K-796.434488
HF Energy-796.174075
Nuclear repulsion energy84.649713
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/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 2755 2596 10.06      
2 A 948 893 1.45      
3 A 538 507 0.05      
4 A 455 429 20.87      
5 B 2757 2597 14.02      
6 B 947 892 13.68      

Unscaled Zero Point Vibrational Energy (zpe) 4199.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3956.5 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 MP2=FULL/6-31G*
ABC
4.93461 0.22974 0.22972

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.035 -0.055
S2 0.000 -1.035 -0.055
H3 0.941 1.246 0.881
H4 -0.941 -1.246 0.881

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06951.34372.6383
S22.06952.63831.3437
H31.34372.63833.1221
H42.63831.34373.1221

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 99.024 S2 S1 H3 99.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability