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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-796.474231
Energy at 298.15K-796.476357
HF Energy-796.219264
Nuclear repulsion energy84.190995
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 CID/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 2679 2489 8.35      
2 A 949 882 0.70      
3 A 521 484 0.01      
4 A 442 411 21.73      
5 B 2677 2488 12.51      
6 B 948 881 9.26      

Unscaled Zero Point Vibrational Energy (zpe) 4107.8 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3816.6 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 CID/6-311G*
ABC
4.92121 0.22686 0.22682

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.042 -0.055
S2 0.000 -1.042 -0.055
H3 0.941 1.243 0.883
H4 -0.941 -1.243 0.883

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.08371.34392.6435
S22.08372.64351.3439
H31.34392.64353.1189
H42.64351.34393.1189

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.631 S2 S1 H3 98.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability