import classes

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

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6], [0.21326, 0.79277, 0, 0, 0, -0.57099])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6], [0.76827, -0.49713, 0, 0, 0, -0.40327])

HO = classes.Orbitale_moleculaire(-1.953506, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(8.396894, tableau_coeffs_BV, 'BV')

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