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

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-225.801907
Energy at 298.15K 
HF Energy-225.438294
Nuclear repulsion energy75.968137
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 CISD/6-31G
Rotational Constants (cm-1) from geometry optimized at CISD/6-31G
ABC
1.54656 0.33482 0.29126

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C2

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