Herzberg authored some classic works in the field of spectroscopy, including Atomic Spectra and Atomic Structure and the encyclopaedic four volume work: Molecular Spectra and Molecular Structure, which is often called the spectroscopist's bible.  The three volumes of Molecular Spectra and Molecular Structure were re-issued by Krieger in 1989, including extensive new footnotes by Herzberg. Volume IV of the series, "Constants of diatomic molecules" is purely a reference work, a compendium of known spectroscopic constants (and therefore a bibliography of molecular spectroscopy) of diatomic molecules up until 1978.
* Atomic Spectra and Atomic Structure. (Dover Books, New York, 2010, )
* The spectra and structures of simple free radicals: An introduction to molecular spectroscopy. (Dover Books, New York, 1971, ).
* Molecular Spectra and Molecular Structure: I. Spectra of Diatomic Molecules. (Krieger, 1989, )
* Molecular Spectra and Molecular Structure: II. Infrared and Raman Spectra of Polyatomic Molecules. (Krieger, 1989, )
* Molecular Spectra and Molecular Structure: III. Electronic Spectra and Electronic Structure of Polyatomic Molecules. (Krieger, 1989, )
* Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules, K. P. Huber and G. Herzberg, (Van nostrand Reinhold company, New York, 1979, ).