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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-473.912966
Energy at 298.15K-473.915292
HF Energy-473.541098
Nuclear repulsion energy56.583904
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 MP4/6-311G**
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 3857 3740        
2 A 2706 2624        
3 A 1194 1158        
4 A 1032 1001        
5 A 733 711        
6 A 507 492        

Unscaled Zero Point Vibrational Energy (zpe) 5014.3 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4862.4 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 MP4/6-311G**
ABC
6.72428 0.49486 0.48189

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.586 -0.089 0.008
O2 1.102 0.024 -0.117
H3 -0.868 1.225 0.022
H4 1.429 0.009 0.787

Atom - Atom Distances (Å)
  S1 O2 H3 H4
S11.69601.34382.1628
O21.69602.31080.9617
H31.34382.31082.7093
H42.16280.96172.7093

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 105.590 O2 S1 H3 98.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability