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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-2719.861264
Energy at 298.15K-2719.864871
HF Energy-2719.344929
Nuclear repulsion energy189.184291
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 MP2/6-31G**
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 874 818 6.12      
2 A1 321 300 18.21      
3 B2 894 837 279.53      

Unscaled Zero Point Vibrational Energy (zpe) 1044.0 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 977.7 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 MP2/6-31G**
ABC
0.95832 0.26067 0.20493

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.276
O2 0.000 1.422 -0.603
O3 0.000 -1.422 -0.603

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.67161.6716
O21.67162.8437
O31.67162.8437

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 116.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability