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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-471.313075
Energy at 298.15K-471.315287
HF Energy-471.110507
Nuclear repulsion energy53.498162
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 MP4/3-21G
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 3375 3273        
2 A 2325 2254        
3 A 1248 1210        
4 A 920 892        
5 A 658 638        
6 A 434 421        

Unscaled Zero Point Vibrational Energy (zpe) 4479.8 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 4344.5 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 MP4/3-21G
ABC
6.28153 0.43786 0.42709

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.622 -0.093 0.001
O2 1.174 0.045 -0.118
H3 -0.938 1.251 0.111
H4 1.498 -0.117 0.817

Atom - Atom Distances (Å)
  S1 O2 H3 H4
S11.80531.38532.2715
O21.80532.44301.0024
H31.38532.44302.8812
H42.27151.00242.8812

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 104.324 O2 S1 H3 99.089
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability