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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-225.840111
Energy at 298.15K 
HF Energy-225.433889
Nuclear repulsion energy74.889876
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 CCD/6-31G
Rotational Constants (cm-1) from geometry optimized at CCD/6-31G
ABC
1.47786 0.32724 0.28342

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.658
O2 0.000 1.205 -0.266
O3 0.000 -1.205 -0.266
H4 -0.957 1.264 -0.503
H5 0.957 -1.264 -0.503

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.51871.51871.96481.9648
O21.51872.41000.98722.6582
O31.51872.41002.65820.9872
H41.96480.98722.65823.1700
H51.96482.65820.98723.1700

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 101.140 O1 O3 H5 101.140
O2 O1 O3 105.015
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability