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

using model chemistry: B97D3/cc-pVTZ-PP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B97D3/cc-pVTZ-PP
 hartrees
Energy at 0K-568.017584
Energy at 298.15K 
HF Energy-568.017584
Nuclear repulsion energy138.779393
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 B97D3/cc-pVTZ-PP
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 788 788 3.23 37.30 0.19 0.32
2 A1 304 304 12.99 5.20 0.68 0.81
3 B2 829 829 46.85 12.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 960.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 960.6 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 B97D3/cc-pVTZ-PP
ABC
0.93501 0.26414 0.20596

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVTZ-PP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.279
O2 0.000 1.412 -0.611
O3 0.000 -1.412 -0.611

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.66951.6695
O21.66952.8249
O31.66952.8249

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 115.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ-PP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.826      
2 O -0.413      
3 O -0.413      


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 2.585 2.585
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.672 0.000 0.000
y 0.000 -32.499 0.000
z 0.000 0.000 -27.360
Traceless
 xyz
x 3.257 0.000 0.000
y 0.000 -5.482 0.000
z 0.000 0.000 2.225
Polar
3z2-r24.450
x2-y25.826
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.504 0.000 0.000
y 0.000 6.500 0.000
z 0.000 0.000 3.462


<r2> (average value of r2) Å2
<r2> 57.853
(<r2>)1/2 7.606