return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for OBrO (Bromine dioxide radical)

using model chemistry: CCSD=FULL/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 CCSD=FULL/Def2TZVPP
 hartrees
Energy at 0K-2722.838540
Energy at 298.15K 
HF Energy-2721.971063
Nuclear repulsion energy194.828578
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/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 886 886 4.72      
2 A1 351 351 18.11      
3 B2 946 946 65.62      

Unscaled Zero Point Vibrational Energy (zpe) 1091.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1091.1 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 CCSD=FULL/Def2TZVPP
ABC
0.92308 0.28656 0.21867

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.281
O2 0.000 1.356 -0.615
O3 0.000 -1.356 -0.615

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.62521.6252
O21.62522.7122
O31.62522.7122

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 113.110
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability