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

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2722.341912
Energy at 298.15K-2722.345572
HF Energy-2721.863670
Nuclear repulsion energy194.636392
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/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 877 815 5.84      
2 A1 353 328 28.17      
3 B2 951 884 166.28      

Unscaled Zero Point Vibrational Energy (zpe) 1091.0 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1013.6 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 CID/6-311G*
ABC
0.96709 0.28070 0.21756

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.275
O2 0.000 1.370 -0.601
O3 0.000 -1.370 -0.601

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.62581.6258
O21.62582.7403
O31.62582.7403

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 114.869
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability