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

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-225.894504
Energy at 298.15K 
HF Energy-225.498888
Nuclear repulsion energy74.285098
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 MP2/LANL2DZ
Rotational Constants (cm-1) from geometry optimized at MP2/LANL2DZ
ABC
1.47502 0.32007 0.27813

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.658
O2 0.000 1.219 -0.264
O3 0.000 -1.219 -0.264
H4 -0.962 1.271 -0.519
H5 0.962 -1.271 -0.519

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.52881.52881.98141.9814
O21.52882.43830.99682.6815
O31.52882.43832.68150.9968
H41.98140.99682.68153.1881
H51.98142.68150.99683.1881

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 101.259 O1 O3 H5 101.259
O2 O1 O3 105.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability