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

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-5219.990554
Energy at 298.15K-5219.996671
HF Energy-5219.500096
Nuclear repulsion energy361.112791
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 CCSD(T)/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 494 483        
2 A1 174 170        
3 B2 584 572        

Unscaled Zero Point Vibrational Energy (zpe) 625.9 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 612.6 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 CCSD(T)/cc-pVDZ
ABC
1.04496 0.04277 0.04109

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.946
Br2 0.000 1.580 -0.108
Br3 0.000 -1.580 -0.108

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.89951.8995
Br21.89953.1605
Br31.89953.1605

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 112.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability