A quadratic valence force field for diborane

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Abstract
The complete GVFF of diborane has been determined from ab initio (4-31G) energies. The scale factor method has been applied to adjust seven scale factors on 62 experimental frequencies. The average difference between calculated and experimental wavenumbers amounted to 10.4 cm−1 or 0.71%. Calculated second order Coriolis coupling constants were in agreement with experimental values. The force constants of diborane, expressed in local symmetry coordinates, show resemblance to those of ethene: The signs of all comparable interaction force constants in diborane and ethylene are the same.