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

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-100.782245
Energy at 298.15K-100.788250
HF Energy-100.565201
Nuclear repulsion energy37.333010
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 MP2/LANL2DZ
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 414 398 0.15      
2 A1 160 154 0.75      
3 B2 564 543 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 568.5 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 547.5 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 MP2/LANL2DZ
ABC
0.90877 0.03879 0.03720

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.014
Br2 0.000 1.659 -0.116
Br3 0.000 -1.659 -0.116

Atom - Atom Distances (Å)
  O1 Br2 Br3
O12.00772.0077
Br22.00773.3188
Br32.00773.3188

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 111.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability