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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-226.121559
Energy at 298.15K 
HF Energy-225.539011
Nuclear repulsion energy78.550883
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 QCISD/6-31G**
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G**
ABC
1.67026 0.35784 0.31283

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.614
O2 0.000 1.152 -0.246
O3 0.000 -1.152 -0.246
H4 -0.939 1.198 -0.488
H5 0.939 -1.198 -0.488

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.43771.43771.87911.8791
O21.43772.30360.97022.5421
O31.43772.30362.54210.9702
H41.87910.97022.54213.0441
H51.87912.54210.97023.0441

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 100.801 O1 O3 H5 100.801
O2 O1 O3 106.477
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability