import classes

atome1 = classes.Atome('C',1, [2,2,4,5])
atome2 = classes.Atome('C',2, [1,1,3,6])
atome3 = classes.Atome('Br',3, [2])
atome4 = classes.Atome('H',4, [1])
atome5 = classes.Atome('H',5, [1])
atome6 = classes.Atome('H',6, [2])


tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6],\
                                                    [-0.56258, -0.47278,\
                                                     0.67821, 0,\
                                                     0, 0])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6],\
                                                    [0.72156, -0.68121,\
                                                     0.12367, 0,\
                                                     0, 0])

HO = classes.Orbitale_moleculaire(-10.152845, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.714027, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('CH2=CH-Br', HO, BV)