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

using model chemistry: PBEPBE/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 PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-2723.860550
Energy at 298.15K 
HF Energy-2723.860550
Nuclear repulsion energy185.731157
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 PBEPBE/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 757 752 2.07 27.94 0.22 0.36
2 A1 287 285 14.22 5.66 0.72 0.84
3 B2 800 795 29.42 10.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 921.7 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 916.3 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 PBEPBE/cc-pVDZ
ABC
0.93916 0.24980 0.19732

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.279
O2 0.000 1.452 -0.609
O3 0.000 -1.452 -0.609

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.70241.7024
O21.70242.9049
O31.70242.9049

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 117.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.783      
2 O -0.391      
3 O -0.391      


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 2.487 2.487
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.925 0.000 0.000
y 0.000 -32.633 0.000
z 0.000 0.000 -27.527
Traceless
 xyz
x 3.155 0.000 0.000
y 0.000 -5.408 0.000
z 0.000 0.000 2.252
Polar
3z2-r24.505
x2-y25.709
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.777 0.000 0.000
y 0.000 6.029 0.000
z 0.000 0.000 2.757


<r2> (average value of r2) Å2
<r2> 60.543
(<r2>)1/2 7.781