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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-162.641772
Energy at 298.15K-162.645141
HF Energy-162.316655
Nuclear repulsion energy44.377762
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/LANL2DZ
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 758 730 14.05      
2 A1 277 267 24.86      
3 B2 557 537 175.29      

Unscaled Zero Point Vibrational Energy (zpe) 796.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 766.9 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 MP2/LANL2DZ
ABC
0.71367 0.23985 0.17952

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.320
O2 0.000 1.482 -0.699
O3 0.000 -1.482 -0.699

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.79851.7985
O21.79852.9645
O31.79852.9645

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 111.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability