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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-5222.203694
Energy at 298.15K-5222.199025
HF Energy-5218.940836
Nuclear repulsion energy375.281086
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 A1 602 567 5.01      
2 A1 209 197 0.18      
3 B2 798 752 19.34      

Unscaled Zero Point Vibrational Energy (zpe) 804.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 758.0 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
1.00928 0.04455 0.04266

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.962
Br2 0.000 1.548 -0.110
Br3 0.000 -1.548 -0.110

Atom - Atom Distances (Å)
  O1 Br2 Br3
O11.88351.8835
Br21.88353.0968
Br31.88353.0968

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 115.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability