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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-2709.310025
Energy at 298.15K 
HF Energy-2708.918995
Nuclear repulsion energy186.903647
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 CCD/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 812 777 0.13      
2 A1 306 293 18.09      
3 B2 903 864 67.43      

Unscaled Zero Point Vibrational Energy (zpe) 1010.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 966.6 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 CCD/3-21G*
ABC
0.89023 0.25901 0.20064

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.286
O2 0.000 1.426 -0.626
O3 0.000 -1.426 -0.626

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.69311.6931
O21.69312.8528
O31.69312.8528

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 114.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability