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

using model chemistry: ROHF/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2719.369258
Energy at 298.15K 
HF Energy-2719.369258
Nuclear repulsion energy195.887583
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/6-31+G**
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 926 793 5.12      
2 A1 372 318 29.82      
3 B2 1014 868 20.00      

Unscaled Zero Point Vibrational Energy (zpe) 1155.9 cm-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 989.4 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 ROHF/6-31+G**
ABC
0.93599 0.28933 0.22101

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.279
O2 0.000 1.350 -0.610
O3 0.000 -1.350 -0.610

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.61631.6163
O21.61632.6991
O31.61632.6991

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 113.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 1.063      
2 O -0.531      
3 O -0.531      


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 3.271 3.271
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.190 0.000 0.000
y 0.000 -34.673 0.002
z 0.000 0.002 -28.778
Traceless
 xyz
x 4.536 0.000 0.000
y 0.000 -6.689 0.002
z 0.000 0.002 2.154
Polar
3z2-r24.307
x2-y27.483
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> 56.699
(<r2>)1/2 7.530