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

using model chemistry: MP4=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-226.311967
Energy at 298.15K 
HF Energy-225.601707
Nuclear repulsion energy78.867274
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/6-311G**
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/6-311G**
ABC
1.69916 0.35931 0.31483

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.608
O2 0.000 1.150 -0.244
O3 0.000 -1.150 -0.244
H4 -0.935 1.196 -0.482
H5 0.935 -1.196 -0.482

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.43101.43101.86951.8695
O21.43102.29900.96642.5364
O31.43102.29902.53640.9664
H41.86950.96642.53643.0368
H51.86952.53640.96643.0368

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 100.694 O1 O3 H5 100.694
O2 O1 O3 106.888
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability