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

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-226.235512
Energy at 298.15K 
HF Energy-225.575277
Nuclear repulsion energy77.910016
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 CCSD(T)/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/aug-cc-pVDZ
ABC
1.64154 0.35192 0.30765

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.619
O2 0.000 1.161 -0.251
O3 0.000 -1.161 -0.251
H4 -0.948 1.216 -0.473
H5 0.948 -1.216 -0.473

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.45081.45081.88951.8895
O21.45082.32180.97482.5686
O31.45082.32182.56860.9748
H41.88950.97482.56863.0835
H51.88952.56860.97483.0835

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 100.490 O1 O3 H5 100.490
O2 O1 O3 106.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability