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

using model chemistry: QCISD/cc-pVTZ-PP

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/cc-pVTZ-PP
 hartrees
Energy at 0K-565.773676
Energy at 298.15K 
HF Energy-565.047642
Nuclear repulsion energy141.735892
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/cc-pVTZ-PP
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 849 849 2.06      
2 A1 334 334 16.91      
3 B2 918 918 33.47      

Unscaled Zero Point Vibrational Energy (zpe) 1050.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1050.6 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/cc-pVTZ-PP
ABC
0.93552 0.27968 0.21531

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ-PP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.279
O2 0.000 1.373 -0.611
O3 0.000 -1.373 -0.611

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.63581.6358
O21.63582.7453
O31.63582.7453

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 114.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability