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All results from a given calculation for BrO (Bromine monoxide)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-2644.919917
Energy at 298.15K-2644.922781
HF Energy-2644.647177
Nuclear repulsion energy83.677545
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 CCD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 777 736 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 388.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 367.8 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 CCD/6-31G*
B
0.40426

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.000 0.329
O2 0.000 0.000 -1.441

Atom - Atom Distances (Å)
  Br1 O2
Br11.7707
O21.7707

picture of Bromine monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability