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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-2720.303870
Energy at 298.15K 
HF Energy-2719.579166
Nuclear repulsion energy196.197227
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=FULL/6-31G(2df,p)
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 938 883 4.14      
2 A1 364 343 16.66      
3 B2 1006 947 57.96      

Unscaled Zero Point Vibrational Energy (zpe) 1153.9 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1086.5 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=FULL/6-31G(2df,p)
ABC
0.94838 0.28911 0.22157

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.277
O2 0.000 1.350 -0.606
O3 0.000 -1.350 -0.606

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.61361.6136
O21.61362.7002
O31.61362.7002

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 113.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability