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

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-2722.672178
Energy at 298.15K 
HF Energy-2721.932056
Nuclear repulsion energy191.530494
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/TZVP
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 802 760 3.15      
2 A1 312 295 20.34      
3 B2 858 813 41.59      

Unscaled Zero Point Vibrational Energy (zpe) 985.6 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 933.8 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/TZVP
ABC
0.91462 0.27425 0.21099

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.282
O2 0.000 1.386 -0.618
O3 0.000 -1.386 -0.618

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.65261.6526
O21.65262.7723
O31.65262.7723

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 114.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability