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

using model chemistry: ROHF/TZVP

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/TZVP
 hartrees
Energy at 0K-2721.925618
Energy at 298.15K 
HF Energy-2721.925618
Nuclear repulsion energy197.883746
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/TZVP
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 923 923 6.80      
2 A1 374 374 31.96      
3 B2 1011 1011 44.10      

Unscaled Zero Point Vibrational Energy (zpe) 1154.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1154.3 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 ROHF/TZVP
ABC
0.93953 0.29722 0.22579

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.279
O2 0.000 1.332 -0.609
O3 0.000 -1.332 -0.609

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.60041.6004
O21.60042.6631
O31.60042.6631

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 112.612
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.979      
2 O -0.489      
3 O -0.489      


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 3.457 3.457
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.795 0.000 0.000
y 0.000 -34.867 0.002
z 0.000 0.002 -28.529
Traceless
 xyz
x 4.902 0.000 0.000
y 0.000 -7.204 0.002
z 0.000 0.002 2.302
Polar
3z2-r24.604
x2-y28.071
xy0.000
xz0.000
yz0.002


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> 55.800
(<r2>)1/2 7.470