return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/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=FULL/6-311G*
 hartrees
Energy at 0K-5220.748081
Energy at 298.15K-5220.754229
HF Energy-5219.482119
Nuclear repulsion energy365.563295
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=FULL/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 500 474 0.66      
2 A1 180 170 0.29      
3 B2 618 585 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 649.1 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 614.7 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=FULL/6-311G*
ABC
1.05086 0.04396 0.04219

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.943
Br2 0.000 1.559 -0.108
Br3 0.000 -1.559 -0.108

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.88001.8800
Br21.88003.1175
Br31.88003.1175

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 112.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability