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

using model chemistry: ROHF/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at ROHF/cc-pVQZ
 hartrees
Energy at 0K-2722.020236
Energy at 298.15K 
HF Energy-2722.020236
Nuclear repulsion energy200.330858
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 ROHF/cc-pVQZ
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 999 999 9.80      
2 A1 407 407 27.75      
3 B2 1068 1068 357.05      

Unscaled Zero Point Vibrational Energy (zpe) 1236.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1236.7 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 ROHF/cc-pVQZ
ABC
0.95495 0.30564 0.23154

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.276
O2 0.000 1.313 -0.604
O3 0.000 -1.313 -0.604

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.58101.5810
O21.58102.6261
O31.58102.6261

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 112.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 1.078      
2 O -0.539      
3 O -0.539      


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 3.185 3.185
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.744 0.000 0.000
y 0.000 -34.053 0.004
z 0.000 0.004 -28.312
Traceless
 xyz
x 4.438 0.000 0.000
y 0.000 -6.525 0.004
z 0.000 0.004 2.087
Polar
3z2-r24.174
x2-y27.308
xy0.000
xz0.000
yz0.004


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


<r2> (average value of r2) Å2
<r2> 54.653
(<r2>)1/2 7.393