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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-2709.271239
Energy at 298.15K-2709.274839
HF Energy-2708.919971
Nuclear repulsion energy188.201042
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 CID/3-21G*
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 832 774 0.09      
2 A1 316 294 20.08      
3 B2 934 869 57.58      

Unscaled Zero Point Vibrational Energy (zpe) 1041.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 968.7 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 CID/3-21G*
ABC
0.89521 0.26343 0.20354

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.285
O2 0.000 1.414 -0.624
O3 0.000 -1.414 -0.624

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.68161.6816
O21.68162.8287
O31.68162.8287

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 114.511
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability