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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-225.898283
Energy at 298.15K 
HF Energy-225.499028
Nuclear repulsion energy74.278675
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/SDD
Rotational Constants (cm-1) from geometry optimized at MP2/SDD
ABC
1.47420 0.32007 0.27810

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

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 -0.963 1.270 -0.519
H5 0.963 -1.270 -0.519

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.52901.52901.98131.9813
O21.52902.43840.99692.6810
O31.52902.43842.68100.9969
H41.98130.99692.68103.1872
H51.98132.68100.99693.1872

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 101.231 O1 O3 H5 101.231
O2 O1 O3 105.757
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability