import classes

atome1 = classes.Atome('C', 1, [2, 2, 7, 8])
atome2 = classes.Atome('C', 2, [1, 1, 3, 6])
atome3 = classes.Atome('C', 3, [2, 4, 4, 5])
atome4 = classes.Atome('O', 4, [3, 3])
atome5 = classes.Atome('H', 5, [3])
atome6 = classes.Atome('H', 6, [2])
atome7 = classes.Atome('H', 7, [1])
atome8 = classes.Atome('H', 8, [1])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8], [0.00256, 0.00175, -0.00565, 0.01375, -0.3729, -0.11787, -0.07442, 0.14877])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8], [0.62847, -0.4226, -0.49521, 0.42436, 0.00047, -0.00077, -0.00005, -0.00032])

HO = classes.Orbitale_moleculaire(-10.691359, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-0.045171, tableau_coeffs_BV, 'BV')

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