Structure and electronic properties of a strong dipolar liquid: Born-Oppenheimer molecular dynamics of liquid hydrogen cyanide

► Born-Oppenheimer molecular dynamics of liquid HCN was carried out. ► The structure of liquid HCN as well as polarization effects were investigated. ► Application of a 1-body energy decomposition scheme to calculate excitation energies. ► Small gas-to-liquid shifts of the peak positions in the spectrum are observed.