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

using model chemistry: ROMP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at ROMP2/3-21G
 hartrees
Energy at 0K-2709.335877
Energy at 298.15K 
HF Energy-2708.910285
Nuclear repulsion energy186.292588
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 ROMP2/3-21G
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 874 874        
2 A1 305 305        
3 B2 894 894        

Unscaled Zero Point Vibrational Energy (zpe) 1036.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1036.2 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 ROMP2/3-21G
ABC
0.94759 0.25106 0.19848

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.277
O2 0.000 1.449 -0.607
O3 0.000 -1.449 -0.607

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.69721.6972
O21.69722.8976
O31.69722.8976

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 117.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.918      
2 O -0.459      
3 O -0.459      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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> 60.500
(<r2>)1/2 7.778