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

using model chemistry: ROMP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-2722.388847
Energy at 298.15K 
HF Energy-2721.832594
Nuclear repulsion energy189.177987
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/cc-pVDZ
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 876 876        
2 A1 320 320        
3 B2 855 855        

Unscaled Zero Point Vibrational Energy (zpe) 1025.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1025.2 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/cc-pVDZ
ABC
0.98090 0.25856 0.20463

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.273
O2 0.000 1.428 -0.596
O3 0.000 -1.428 -0.596

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.67121.6712
O21.67122.8552
O31.67122.8552

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 117.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 1.080      
2 O -0.540      
3 O -0.540      


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> 59.561
(<r2>)1/2 7.718