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: TPSSh/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 TPSSh/cc-pVTZ
 hartrees
Energy at 0K-2724.439459
Energy at 298.15K 
HF Energy-2724.439459
Nuclear repulsion energy191.584576
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 TPSSh/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 837 811 3.87 57.34 0.22 0.36
2 A1 322 312 14.53 4.70 0.70 0.82
3 B2 881 854 41.46 16.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1020.2 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 987.8 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 TPSSh/cc-pVTZ
ABC
0.92873 0.27287 0.21091

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.280
O2 0.000 1.390 -0.613
O3 0.000 -1.390 -0.613

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.65181.6518
O21.65182.7793
O31.65182.7793

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 114.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.811      
2 O -0.406      
3 O -0.406      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.593 2.593
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.424 0.000 0.000
y 0.000 6.542 0.000
z 0.000 0.000 3.397


<r2> (average value of r2) Å2
<r2> 57.883
(<r2>)1/2 7.608