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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: MP3/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-796.660898
Energy at 298.15K-796.663029
HF Energy-796.265147
Nuclear repulsion energy84.892553
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/cc-pCVTZ
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 2728 0.55      
2 A 914 914 0.38      
3 A 530 530 0.00      
4 A 444 444 13.61      
5 B 2730 2730 1.89      
6 B 914 914 5.46      

Unscaled Zero Point Vibrational Energy (zpe) 4129.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4129.6 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 MP3/cc-pCVTZ
ABC
4.95170 0.23095 0.23092

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.033 -0.055
S2 0.000 -1.033 -0.055
H3 0.941 1.219 0.877
H4 -0.941 -1.219 0.877

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06581.33732.6124
S22.06582.61241.3373
H31.33732.61243.0793
H42.61241.33733.0793

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.998 S2 S1 H3 97.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability