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All results from a given calculation for BrOBr (Bromine oxide)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-5219.941849
Energy at 298.15K-5219.947994
HF Energy-5219.481979
Nuclear repulsion energy365.239123
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 498 474 0.73      
2 A1 179 170 0.30      
3 B2 617 586 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 647.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 615.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G*
ABC
1.05047 0.04387 0.04211

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.909
Br2 0.000 1.571 -0.104
Br3 0.000 -1.571 -0.104

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.86891.8689
Br21.86893.1418
Br31.86893.1418

picture of Bromine oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 O1 Br3 114.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability