Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F−(H2O) complex

►The Letter reports high quality six-dimensional first-principle calculations of the IR spectrum of the F−(H2O) complex. ► For the first time, a detailed analysis of the extend of mode-coupling has been carried out. ► The Letter reports the most accurate vibrational structure calculations available for this hydrogen-bonded system. ► A detailed analysis of the calculated spectral features is reported. ► A substantial improvement of the agreement with the experimental data has been achieved. ► The results of this study will be very useful in guiding new experimental efforts.