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

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-226.261844
Energy at 298.15K 
HF Energy-225.629182
Nuclear repulsion energy79.066561
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/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD/TZVP
ABC
1.72025 0.36043 0.31652

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.604
O2 0.000 1.146 -0.244
O3 0.000 -1.146 -0.244
H4 -0.939 1.219 -0.466
H5 0.939 -1.219 -0.466

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.42491.42491.87411.8741
O21.42492.29150.96802.5544
O31.42492.29152.55440.9680
H41.87410.96802.55443.0782
H51.87412.55440.96803.0782

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 101.395 O1 O3 H5 101.395
O2 O1 O3 107.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability