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

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-2721.347898
Energy at 298.15K 
HF Energy-2721.152496
Nuclear repulsion energy187.509380
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 B2PLYP=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 798 757 2.61 0.00 0.33 0.50
2 A1 302 286 15.72 63272.46 0.34 0.50
3 B2 4922 4668 0.00 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3010.8 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2855.5 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 B2PLYP=FULL/6-31G*
ABC
0.93784 0.25642 0.20136

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.279
O2 0.000 1.434 -0.610
O3 0.000 -1.434 -0.610

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.68661.6866
O21.68662.8671
O31.68662.8671

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 116.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability