import classes

atome1 = classes.Atome('C', 1, [2, 2, 5, 6])
atome2 = classes.Atome('C', 2, [1, 1, 3, 7])
atome3 = classes.Atome('C', 3, [2, 4, 4, 4])
atome4 = classes.Atome('N', 4, [3, 3, 3])
atome5 = classes.Atome('H', 5, [1])
atome6 = classes.Atome('H', 6, [1])
atome7 = classes.Atome('H', 7, [2])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7], [0.63363, 0.61141, -0.20725, -0.39513, 0, 0, 0])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7], [0.67362, -0.54538, -0.27788, 0.38206, 0, 0, 0])

HO = classes.Orbitale_moleculaire(-10.857893, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.050069, tableau_coeffs_BV, 'BV')

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