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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-2719.465514
Energy at 298.15K-2719.468933
HF Energy-2719.111293
Nuclear repulsion energy178.336799
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=FULL/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 763 725 6.03      
2 A1 290 276 26.02      
3 B2 604 574 157.96      

Unscaled Zero Point Vibrational Energy (zpe) 828.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 787.2 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=FULL/6-31G
ABC
0.78360 0.23887 0.18306

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.305
O2 0.000 1.485 -0.667
O3 0.000 -1.485 -0.667

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.77521.7752
O21.77522.9706
O31.77522.9706

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 113.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability