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All results from a given calculation for H2O3 (Hydrogen trioxide)

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 C2 1A
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-226.255021
Energy at 298.15K 
HF Energy-225.601413
Nuclear repulsion energy78.798293
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**
Rotational Constants (cm-1) from geometry optimized at MP4/6-311G**
ABC
1.69616 0.35866 0.31425

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.609
O2 0.000 1.151 -0.244
O3 0.000 -1.151 -0.244
H4 -0.936 1.196 -0.483
H5 0.936 -1.196 -0.483

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.43241.43241.87071.8707
O21.43242.30130.96702.5377
O31.43242.30132.53770.9670
H41.87070.96702.53773.0373
H51.87072.53770.96703.0373

picture of Hydrogen trioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 O2 H4 100.665 O1 O3 H5 100.665
O2 O1 O3 106.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability