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All results from a given calculation for COBr2 (Carbonic dibromide)

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 298.15K-0.040446
HF Energy-0.040446
Nuclear repulsion energy87.093385
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
0.17374 0.05269 0.04043

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)
C1 0.000 0.000 0.932
O2 0.000 0.000 2.101
Br3 0.000 1.424 -0.320
Br4 0.000 -1.424 -0.320

Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C11.16911.89601.8960
O21.16912.80872.8087
Br31.89602.80872.8474
Br41.89602.80872.8474

picture of Carbonic dibromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 Br3 131.330 O2 C1 Br4 131.330
Br3 C1 Br4 97.340
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability