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Computational chemistry is used here to determine the vibrational line spectrum of several candidate molecules. It is shown that the thiourea functional group, associated with various carbonaceous structures (mainly compact and linear aromatic clusters), is able to mimic the 21‐ μ m band emitted by a number of proto‐planetary nebulae. The combination of nitrogen and sulphur in thiourea is the essential source of emission in this model: the band disappears if these species are replaced by carbon.  The astronomical 21‐ μ m feature extends redwards to merge with another prominent band peaking between 25 and 30  μ m, also known as the 30‐ μ m band. It is found that the latter can be modelled by the combined spectra of aliphatic chains, made of CH 2  groups, oxygen bridges and OH groups, which provide the 30‐ μ m emission. The absence of oxygen all but extinguishes the 30‐ μ m emission. The emission between the 21‐ and 30‐ μ m bands is provided mainly by thiourea attached to linear aromatic clusters.  The chemical software reveals that the essential role of the heteroatoms N, S and O stems from their large electronic charge. It also allows to determine the type of atomic vibration responsible for the different lines of each structure, which helps in selecting the most relevant structures.  Obviously, no single structure can exhibit the required spectrum, for each only contributes discrete lines which cannot be broadened enough by usual mechanisms. A total of 22 structures have been selected here, but their list is far from being exhaustive; they are only intended as examples of three generic classes. However the concatenation, interpolation and smoothing of the computed line spectra deliver continuous spectra of the overall emission of the selected candidates. When background dust emission is added, model spectra are obtained, which are able to satisfactorily reproduce recent observations of proto‐planetary nebulae.  The relative numbers of atomic species used in this model are typically H:C:O:N:S=53:36:8:2:1.

Candidate carriers and synthetic spectra of the 21‐ and 30‐μm proto‐planetary nebular bands