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All results from a given calculation for HOSH (hydrogen thioperoxide)

using model chemistry: MP2/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/daug-cc-pVDZ
 hartrees
Energy at 0K-473.890946
Energy at 298.15K-473.893231
HF Energy-473.536144
Nuclear repulsion energy55.886248
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/daug-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 3775 3775 79.96      
2 A 2706 2706 7.50      
3 A 1196 1196 39.00      
4 A 995 995 1.74      
5 A 750 750 49.72      
6 A 450 450 73.72      

Unscaled Zero Point Vibrational Energy (zpe) 4935.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4935.9 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/daug-cc-pVDZ
ABC
6.58855 0.48205 0.46941

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.595 -0.089 0.008
O2 1.116 0.024 -0.118
H3 -0.858 1.240 0.029
H4 1.448 -0.003 0.794

Atom - Atom Distances (Å)
  S1 O2 H3 H4
S11.71941.35502.1903
O21.71942.32320.9704
H31.35502.32322.7286
H42.19030.97042.7286

picture of hydrogen thioperoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 O2 H4 105.634 O2 S1 H3 97.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability