An ab initio computational study of the properties of the weakly bound linear complex N-2...HKrF was undertaken at three different levels of theory using a 6-311G** basis set. The dimer was found to have a zero-point vibrational energy corrected binding energy of -2.8 kJ mol(-1) with respect to the monomer subunits, at the highest level of theory used in this study. This complex exhibits a large harmonic vibrational frequency blue-shift of about 60 cm(-1) for the H-Kr stretching mode with a decrease in the infrared intensity for this mode on formation of the complex. This unusual result was rationalized mainly by consideration of the effect of the electrostatic interaction and charge transfer between the HKrF and N-2 molecules. (C) 2003 American Institute of Physics.