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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-2722.370597
Energy at 298.15K 
HF Energy-2721.844247
Nuclear repulsion energy190.971223
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 MP3=FULL/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 820 771 2.25      
2 A1 329 310 22.55      
3 B2 900 847 120.20      

Unscaled Zero Point Vibrational Energy (zpe) 1024.8 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 963.7 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 MP3=FULL/cc-pVDZ
ABC
0.91942 0.27150 0.20961

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.282
O2 0.000 1.393 -0.616
O3 0.000 -1.393 -0.616

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.65721.6572
O21.65722.7863
O31.65722.7863

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 114.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability