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

using model chemistry: HSEh1PBE/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 HSEh1PBE/TZVP
 hartrees
Energy at 0K-2723.992567
Energy at 298.15K 
HF Energy-2723.992567
Nuclear repulsion energy191.764127
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 HSEh1PBE/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 833 800 5.26 119.43 0.25 0.40
2 A1 319 306 19.33 5.12 0.74 0.85
3 B2 873 838 41.22 25.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1012.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 971.9 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 HSEh1PBE/TZVP
ABC
0.93115 0.27331 0.21129

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.280
O2 0.000 1.389 -0.612
O3 0.000 -1.389 -0.612

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.65031.6503
O21.65032.7771
O31.65032.7771

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 114.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.756      
2 O -0.378      
3 O -0.378      


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 2.895 2.895
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.122 0.000 0.000
y 0.000 -34.001 0.000
z 0.000 0.000 -28.231
Traceless
 xyz
x 3.994 0.000 0.000
y 0.000 -6.325 0.000
z 0.000 0.000 2.330
Polar
3z2-r24.661
x2-y26.879
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.979 0.000 0.000
y 0.000 7.115 0.000
z 0.000 0.000 3.208


<r2> (average value of r2) Å2
<r2> 58.186
(<r2>)1/2 7.628