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

using model chemistry: CCSD(T)/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)/cc-pVDZ
 hartrees
Energy at 0K-226.167259
Energy at 298.15K 
HF Energy-225.553779
Nuclear repulsion energy78.296359
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)/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVDZ
ABC
1.66166 0.35532 0.31083

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.615
O2 0.000 1.156 -0.247
O3 0.000 -1.156 -0.247
H4 -0.944 1.193 -0.489
H5 0.944 -1.193 -0.489

Atom - Atom Distances (Å)
  O1 O2 O3 H4 H5
O11.44241.44241.87941.8794
O21.44242.31290.97482.5432
O31.44242.31292.54320.9748
H41.87940.97482.54323.0419
H51.87942.54320.97483.0419

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 100.270 O1 O3 H5 100.270
O2 O1 O3 106.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability