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

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-226.410904
Energy at 298.15K 
HF Energy-225.630288
Nuclear repulsion energy78.600298
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 MP4/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pVTZ
ABC
1.68361 0.35715 0.31274

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.611
O2 0.000 1.153 -0.245
O3 0.000 -1.153 -0.245
H4 -0.937 1.193 -0.487
H5 0.937 -1.193 -0.487

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.43661.43661.87271.8727
O21.43662.30690.96892.5379
O31.43662.30692.53790.9689
H41.87270.96892.53793.0337
H51.87272.53790.96893.0337

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 100.439 O1 O3 H5 100.439
O2 O1 O3 106.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability