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

using model chemistry: QCISD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2722.740659
Energy at 298.15K 
HF Energy-2721.969654
Nuclear repulsion energy193.616647
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/Def2TZVPP
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 856 856 2.73      
2 A1 339 339 16.77      
3 B2 923 923 39.24      

Unscaled Zero Point Vibrational Energy (zpe) 1059.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1059.1 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/Def2TZVPP
ABC
0.91512 0.28258 0.21591

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.282
O2 0.000 1.366 -0.617
O3 0.000 -1.366 -0.617

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.63531.6353
O21.63532.7312
O31.63532.7312

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 113.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability