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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-796.689345
Energy at 298.15K-796.691483
HF Energy-796.260934
Nuclear repulsion energy85.150906
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/cc-pVTZ
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 2735 2597 0.13      
2 A 913 867 0.25      
3 A 544 517 0.01      
4 A 447 424 14.27      
5 B 2738 2599 1.35      
6 B 910 864 5.31      

Unscaled Zero Point Vibrational Energy (zpe) 4143.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3933.9 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 MP2=FULL/cc-pVTZ
ABC
4.95390 0.23256 0.23251

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.029 -0.055
S2 0.000 -1.029 -0.055
H3 0.942 1.211 0.876
H4 -0.942 -1.211 0.876

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.05881.33632.6025
S22.05882.60251.3363
H31.33632.60253.0682
H42.60251.33633.0682

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.818 S2 S1 H3 97.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability