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

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-2690.327666
Energy at 298.15K-2690.330888
HF Energy-2690.327666
Nuclear repulsion energy172.187063
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 LSDA/STO-3G
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 693 621 7.48      
2 A1 223 200 4.39      
3 B2 640 573 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 778.0 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 696.7 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 LSDA/STO-3G
ABC
0.59970 0.24325 0.17306

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.349
O2 0.000 1.472 -0.763
O3 0.000 -1.472 -0.763

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.84431.8443
O21.84432.9437
O31.84432.9437

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 105.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.412      
2 O -0.206      
3 O -0.206      


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 1.634 1.634
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.580 0.000 0.000
y 0.000 -28.075 0.000
z 0.000 0.000 -25.558
Traceless
 xyz
x 2.236 0.000 0.000
y 0.000 -3.006 0.000
z 0.000 0.000 0.770
Polar
3z2-r21.539
x2-y23.495
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.346 0.000 0.000
y 0.000 4.050 0.000
z 0.000 0.000 1.394


<r2> (average value of r2) Å2
<r2> 64.505
(<r2>)1/2 8.032