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

using model chemistry: CCSD/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD/cc-pVQZ
 hartrees
Energy at 0K-226.444597
Energy at 298.15K 
HF Energy-225.652883
Nuclear repulsion energy79.881332
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 CCSD/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pVQZ
ABC
1.75448 0.36837 0.32347

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVQZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.597
O2 0.000 1.133 -0.240
O3 0.000 -1.133 -0.240
H4 -0.932 1.207 -0.470
H5 0.932 -1.207 -0.470

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.40901.40901.86151.8615
O21.40902.26640.96262.5292
O31.40902.26642.52920.9626
H41.86150.96262.52923.0492
H51.86152.52920.96263.0492

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 101.765 O1 O3 H5 101.765
O2 O1 O3 107.073
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability