return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/aug-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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-2722.814527
Energy at 298.15K 
HF Energy-2722.010293
Nuclear repulsion energy191.100844
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/aug-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 851 828        
2 A1 310 302        
3 B2 884 861        

Unscaled Zero Point Vibrational Energy (zpe) 1022.6 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 995.2 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/aug-cc-pVTZ
ABC
0.95243 0.26848 0.20944

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.277
O2 0.000 1.401 -0.605
O3 0.000 -1.401 -0.605

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.65541.6554
O21.65542.8020
O31.65542.8020

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 115.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability