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

using model chemistry: MP4/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 MP4/TZVP
 hartrees
Energy at 0K-2722.627134
Energy at 298.15K 
HF Energy-2721.927187
Nuclear repulsion energy188.468710
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 MP4/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 805 775        
2 A1 284 273        
3 B2 805 775        

Unscaled Zero Point Vibrational Energy (zpe) 946.7 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 911.6 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 MP4/TZVP
ABC
0.97907 0.25614 0.20303

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.273
O2 0.000 1.434 -0.597
O3 0.000 -1.434 -0.597

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.67741.6774
O21.67742.8687
O31.67742.8687

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 117.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability