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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-796.441139
Energy at 298.15K-796.443264
HF Energy-796.173888
Nuclear repulsion energy84.312796
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 MP3/6-31G*
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 2728 2561 13.63      
2 A 943 885 1.60      
3 A 530 497 0.03      
4 A 444 417 19.74      
5 B 2729 2562 17.83      
6 B 942 884 12.99      

Unscaled Zero Point Vibrational Energy (zpe) 4157.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3902.5 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 MP3/6-31G*
ABC
4.90572 0.22777 0.22777

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

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 0.944 1.245 0.882
H4 -0.944 -1.245 0.882

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07891.34662.6436
S22.07892.64361.3466
H31.34662.64363.1249
H42.64361.34663.1249

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.764 S2 S1 H3 98.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability