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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-224.693928
Energy at 298.15K 
HF Energy-224.303842
Nuclear repulsion energy74.882805
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=FULL/3-21G
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/3-21G
ABC
1.39109 0.33701 0.28717

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.682
O2 0.000 1.194 -0.268
O3 0.000 -1.194 -0.268
H4 -0.950 1.129 -0.583
H5 0.950 -1.129 -0.583

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.52621.52621.94371.9437
O21.52622.38871.00292.5301
O31.52622.38872.53011.0029
H41.94371.00292.53012.9518
H51.94372.53011.00292.9518

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 98.315 O1 O3 H5 98.315
O2 O1 O3 102.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability