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All results from a given calculation for BrOBr (Bromine oxide)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-5220.432517
Energy at 298.15K-5220.438709
HF Energy-5219.690426
Nuclear repulsion energy371.298736
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 QCISD(T)/cc-pVTZ
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 530 503        
2 A1 182 173        
3 B2 641 608        

Unscaled Zero Point Vibrational Energy (zpe) 676.4 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 641.6 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 QCISD(T)/cc-pVTZ
ABC
1.10531 0.04521 0.04344

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.920
Br2 0.000 1.537 -0.105
Br3 0.000 -1.537 -0.105

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.84731.8473
Br21.84733.0739
Br31.84733.0739

picture of Bromine oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 O1 Br3 112.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability