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

using model chemistry: MP3=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 MP3=FULL/6-31G
 hartrees
Energy at 0K-2719.439894
Energy at 298.15K 
HF Energy-2719.111311
Nuclear repulsion energy175.989968
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 MP3=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 ?a 678 678 1.11      
2 ?a 671 671 14.80      
3 A1 258 258 18.52      

Unscaled Zero Point Vibrational Energy (zpe) 803.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 803.2 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 MP3=FULL/6-31G
ABC
0.68148 0.24399 0.17966

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.327
O2 0.000 1.470 -0.715
O3 0.000 -1.470 -0.715

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.80181.8018
O21.80182.9393
O31.80182.9393

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 109.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability