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All results from a given calculation for BrOO (Bromine dioxide)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at G2
 hartrees
Energy at 0K-2722.684518
Energy at 298.15K-2722.679057
HF Energy-2719.485350
Nuclear repulsion energy108.925492
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 HF/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 A' 1998 1883 0.18 47.71 0.31 0.47
2 A' 71 67 0.13 3.32 0.71 0.83
3 A' 32 30 0.00 1.63 0.75 0.85

Unscaled Zero Point Vibrational Energy (zpe) 1050.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 990.0 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=FULL/6-31G*
ABC
2.17020 0.14795 0.13851

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 0.000 0.684 0.000
O2 0.506 -1.089 0.000
O3 -0.506 -1.904 0.000

Atom - Atom Distances (Å)
  Br1 O2 O3
Br11.84372.6367
O21.84371.2987
O32.63671.2987

picture of Bromine dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 O3 122.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability