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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-797.359483
Energy at 298.15K 
HF Energy-797.207063
Nuclear repulsion energy83.690147
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 B2PLYP=FULLultrafine/6-311G*
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 2624 2624 8.83      
2 A 916 916 0.20      
3 A 493 493 0.14      
4 A 441 441 20.95      
5 B 2625 2625 14.11      
6 B 915 915 10.21      

Unscaled Zero Point Vibrational Energy (zpe) 4006.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4006.9 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 B2PLYP=FULLultrafine/6-311G*
ABC
4.88237 0.22401 0.22400

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.048 -0.055
S2 0.000 -1.048 -0.055
H3 0.946 1.252 0.885
H4 -0.946 -1.252 0.885

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.09691.34952.6595
S22.09692.65951.3495
H31.34952.65953.1391
H42.65951.34953.1391

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.692 S2 S1 H3 98.692
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability