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

using model chemistry: MP2/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-226.390161
Energy at 298.15K 
HF Energy-225.636161
Nuclear repulsion energy79.014592
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVTZ
ABC
1.70303 0.36131 0.31667

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.607
O2 0.000 1.146 -0.244
O3 0.000 -1.146 -0.244
H4 -0.940 1.199 -0.480
H5 0.940 -1.199 -0.480

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.42681.42681.87171.8717
O21.42682.29110.97052.5371
O31.42682.29112.53710.9705
H41.87170.97052.53713.0471
H51.87172.53710.97053.0471

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 100.942 O1 O3 H5 100.942
O2 O1 O3 106.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability