import classes

atome1 = classes.Atome('C', 1, [2, 3, 4, 5])
atome2 = classes.Atome('H', 2, [1])
atome3 = classes.Atome('H', 3, [1])
atome4 = classes.Atome('H', 4, [1])
atome5 = classes.Atome('C', 5, [1, 6, 6, 7])
atome6 = classes.Atome('C', 6, [5, 5, 8, 9])
atome7 = classes.Atome('H', 7, [5])
atome8 = classes.Atome('C', 8, [6, 10, 11, 12])
atome9 = classes.Atome('H', 9, [6])
atome10 = classes.Atome('H', 10, [8])
atome11 = classes.Atome('H', 11, [8])
atome12 = classes.Atome('H', 12, [8])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12], [-0.16896, 0, -0.19608, 0.19608, 0.53738, 0.53738, 0, -0.16896, 0, 0, 0.19608, -0.19608])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12], [0.05, 0, -0.14953, 0.14953, 0.5822, -0.5822, 0, -0.05, 0, 0, -0.14953, 0.14953])

HO = classes.Orbitale_moleculaire(-9.521541, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(1.26533, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('(E)-but-2-ène', HO, BV)