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

using model chemistry: CCSD(T)/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(T)/TZVP
 hartrees
Energy at 0K-226.284690
Energy at 298.15K 
HF Energy-225.625828
Nuclear repulsion energy78.230390
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)/TZVP
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/TZVP
ABC
1.68297 0.35236 0.30923

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.611
O2 0.000 1.160 -0.247
O3 0.000 -1.160 -0.247
H4 -0.943 1.223 -0.467
H5 0.943 -1.223 -0.467

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.44271.44271.88371.8837
O21.44272.31960.97082.5724
O31.44272.31962.57240.9708
H41.88370.97082.57243.0895
H51.88372.57240.97083.0895

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 100.798 O1 O3 H5 100.798
O2 O1 O3 107.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability