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

using model chemistry: MP4=FULL/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 MP4=FULL/3-21G
 hartrees
Energy at 0K-224.718747
Energy at 298.15K 
HF Energy-224.300583
Nuclear repulsion energy74.168369
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 MP4=FULL/3-21G
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/3-21G
ABC
1.37067 0.32942 0.28099

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.687
O2 0.000 1.208 -0.271
O3 0.000 -1.208 -0.271
H4 -0.956 1.144 -0.579
H5 0.956 -1.144 -0.579

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.54231.54231.95611.9561
O21.54232.41631.00602.5578
O31.54232.41632.55781.0060
H41.95611.00602.55782.9818
H51.95612.55781.00602.9818

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 98.074 O1 O3 H5 98.074
O2 O1 O3 103.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability