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

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-2722.765999
Energy at 298.15K-2722.769604
HF Energy-2722.005688
Nuclear repulsion energy192.518317
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 CCSD(T)/cc-pVTZ
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 835 814        
2 A1 322 314        
3 B2 895 873        

Unscaled Zero Point Vibrational Energy (zpe) 1026.4 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1000.5 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 CCSD(T)/cc-pVTZ
ABC
0.94131 0.27516 0.21292

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.278
O2 0.000 1.384 -0.609
O3 0.000 -1.384 -0.609

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.64371.6437
O21.64372.7678
O31.64372.7678

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 114.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability