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

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-473.987074
Energy at 298.15K-473.989404
HF Energy-473.567127
Nuclear repulsion energy57.293786
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 MP2/6-311+G(3df,2p)
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 3835 3618 93.93      
2 A 2715 2561 6.81      
3 A 1200 1132 42.09      
4 A 1038 979 2.28      
5 A 784 739 66.77      
6 A 484 456 80.53      

Unscaled Zero Point Vibrational Energy (zpe) 5027.8 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 4743.2 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 MP2/6-311+G(3df,2p)
ABC
6.79351 0.50985 0.49609

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.577 -0.089 0.009
O2 1.082 0.022 -0.118
H3 -0.861 1.220 0.013
H4 1.437 0.024 0.777

Atom - Atom Distances (Å)
  S1 O2 H3 H4
S11.66811.33922.1590
O21.66812.28600.9630
H31.33922.28602.7008
H42.15900.96302.7008

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 107.223 O2 S1 H3 98.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability