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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-2719.858607
Energy at 298.15K-2719.862185
HF Energy-2719.345030
Nuclear repulsion energy189.058539
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 CCSD/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 813 767 1.61      
2 A1 319 302 18.54      
3 B2 872 823 20.16      

Unscaled Zero Point Vibrational Energy (zpe) 1001.7 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 945.9 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 CCSD/6-31G*
ABC
0.91871 0.26418 0.20518

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.282
O2 0.000 1.412 -0.616
O3 0.000 -1.412 -0.616

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.67361.6736
O21.67362.8247
O31.67362.8247

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 115.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability