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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP3=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-796.535481
Energy at 298.15K-796.537568
HF Energy-796.223581
Nuclear repulsion energy83.585709
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=FULL/cc-pVDZ
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 2741 2577 5.37      
2 A 905 851 0.34      
3 A 514 483 0.06      
4 A 421 396 16.54      
5 B 2743 2580 8.01      
6 B 907 852 3.21      

Unscaled Zero Point Vibrational Energy (zpe) 4115.0 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 3869.3 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=FULL/cc-pVDZ
ABC
4.83834 0.22350 0.22346

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.051 -0.055
S2 0.000 -1.051 -0.055
H3 0.952 1.227 0.887
H4 -0.952 -1.227 0.887

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.10121.35102.6425
S22.10122.64251.3510
H31.35102.64253.1059
H42.64251.35103.1059

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.514 S2 S1 H3 97.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability