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

using model chemistry: B3PW91/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3PW91/3-21G
 hartrees
Energy at 0K-2711.102341
Energy at 298.15K-2711.105816
HF Energy-2711.102341
Nuclear repulsion energy180.480593
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 B3PW91/3-21G
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 714 686 2.19      
2 A1 291 280 16.16      
3 B2 754 725 4.74      

Unscaled Zero Point Vibrational Energy (zpe) 879.5 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 845.4 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 B3PW91/3-21G
ABC
0.81297 0.24343 0.18733

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.299
O2 0.000 1.471 -0.655
O3 0.000 -1.471 -0.655

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.75381.7538
O21.75382.9427
O31.75382.9427

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 114.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.990      
2 O -0.495      
3 O -0.495      


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 2.952 2.952
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.551 0.000 0.000
y 0.000 -33.488 0.000
z 0.000 0.000 -27.860
Traceless
 xyz
x 4.123 0.000 0.000
y 0.000 -6.283 0.000
z 0.000 0.000 2.160
Polar
3z2-r24.320
x2-y26.937
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.974 0.000 0.000
y 0.000 7.271 0.000
z 0.000 0.000 2.133


<r2> (average value of r2) Å2
<r2> 62.939
(<r2>)1/2 7.933