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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-224.704761
Energy at 298.15K 
HF Energy-224.302962
Nuclear repulsion energy74.514045
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/3-21G*
Rotational Constants (cm-1) from geometry optimized at QCISD/3-21G*
ABC
1.40942 0.32985 0.28309

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.676
O2 0.000 1.205 -0.269
O3 0.000 -1.205 -0.269
H4 -0.963 1.175 -0.552
H5 0.963 -1.175 -0.552

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.53111.53111.95261.9526
O21.53112.41021.00402.5826
O31.53112.41022.58261.0040
H41.95261.00402.58263.0375
H51.95262.58261.00403.0375

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 98.612 O1 O3 H5 98.612
O2 O1 O3 103.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability