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All results from a given calculation for OBrO (Bromine dioxide radical)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.094312
HF Energy0.094312
Nuclear repulsion energy63.949146
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
0.67918 0.27145 0.19394

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.328
O2 0.000 1.393 -0.717
O3 0.000 -1.393 -0.717

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.74121.7412
O21.74122.7866
O31.74122.7866

picture of Bromine dioxide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Br1 O3 106.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability