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

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-2723.905062
Energy at 298.15K 
HF Energy-2723.905062
Nuclear repulsion energy189.946944
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/cc-pVDZ
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 828 797 3.18 95.43 0.26 0.41
2 A1 318 306 18.96 4.56 0.74 0.85
3 B2 870 837 16.49 22.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1007.9 cm-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 969.5 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/cc-pVDZ
ABC
0.94021 0.26533 0.20693

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.278
O2 0.000 1.409 -0.609
O3 0.000 -1.409 -0.609

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.66551.6655
O21.66552.8186
O31.66552.8186

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 115.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.880      
2 O -0.440      
3 O -0.440      


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 2.755 2.755
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.781 0.000 0.000
y 0.000 -33.027 0.000
z 0.000 0.000 -27.616
Traceless
 xyz
x 3.541 0.000 0.000
y 0.000 -5.829 0.000
z 0.000 0.000 2.288
Polar
3z2-r24.576
x2-y26.246
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.764 0.000 0.000
y 0.000 6.424 0.000
z 0.000 0.000 2.704


<r2> (average value of r2) Å2
<r2> 58.628
(<r2>)1/2 7.657