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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-226.137950
Energy at 298.15K 
HF Energy-225.594594
Nuclear repulsion energy80.920192
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 CISD/6-311G*
Rotational Constants (cm-1) from geometry optimized at CISD/6-311G*
ABC
1.80366 0.37835 0.33222

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.589
O2 0.000 1.117 -0.234
O3 0.000 -1.117 -0.234
H4 -0.919 1.204 -0.485
H5 0.919 -1.204 -0.485

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.38801.38801.85701.8570
O21.38802.23460.95632.5089
O31.38802.23462.50890.9563
H41.85700.95632.50893.0284
H51.85702.50890.95633.0284

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 103.228 O1 O3 H5 103.228
O2 O1 O3 107.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability