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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-2708.993932
Energy at 298.15K 
HF Energy-2708.641231
Nuclear repulsion energy172.946063
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 QCISD/3-21G
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 530 514 14.85      
2 A1 211 205 13.32      
3 B2 501 485 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 620.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 601.7 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 QCISD/3-21G
ABC
0.81107 0.21689 0.17113

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.300
O2 0.000 1.559 -0.656
O3 0.000 -1.559 -0.656

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.82831.8283
O21.82833.1175
O31.82833.1175

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 116.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability