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

using model chemistry: CCSD(T)/6-31G*

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(T)/6-31G*
 hartrees
Energy at 0K-226.114404
Energy at 298.15K 
HF Energy-225.523676
Nuclear repulsion energy77.832429
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(T)/6-31G*
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/6-31G*
ABC
1.62989 0.35226 0.30754

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.622
O2 0.000 1.162 -0.249
O3 0.000 -1.162 -0.249
H4 -0.947 1.193 -0.500
H5 0.947 -1.193 -0.500

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.45181.45181.89221.8922
O21.45182.32360.98082.5506
O31.45182.32362.55060.9808
H41.89220.98082.55063.0467
H51.89222.55060.98083.0467

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 100.334 O1 O3 H5 100.334
O2 O1 O3 106.306
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability