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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-226.407598
Energy at 298.15K 
HF Energy-225.633278
Nuclear repulsion energy79.409326
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/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/cc-pVTZ
ABC
1.71693 0.36523 0.31994

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.605
O2 0.000 1.140 -0.241
O3 0.000 -1.140 -0.241
H4 -0.934 1.181 -0.488
H5 0.934 -1.181 -0.488

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.41991.41991.86041.8604
O21.41992.28030.96672.5143
O31.41992.28032.51430.9667
H41.86040.96672.51433.0117
H51.86042.51430.96673.0117

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 100.716 O1 O3 H5 100.716
O2 O1 O3 106.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability