This review presents the importance of vibration spectroscopy and the quantum chemical methods in the elucidation of paclitaxel. Paclitaxel, the most well-known natural-source cancer drug derived from the bark of the Pacific yew tree (Taxus brevifolia) and is used in the treatment of breast, lung, and ovarian cancer, as well as Kaposi's sarcoma. Infrared spectroscopy is a mature research tool, which has enjoyed a renaissance in recent years due to the introduction of Fourier transform techniques. Raman spectroscopy is also an important spectroscopic technique, which provides exquisite structural insights into the molecular structures. The introduction of FT–Raman spectroscopy has brought a new impetus to Raman spectroscopy. It has allowed the study of materials that were previously “impossible” because of fluorescence and provides ready access in the extensive data handling facilities that are available with a commercial FTIR spectrometer. Computational chemistry generates data which complements experimental data obtained by chemical experiments. It is widely used in the design of new drugs and materials. Computational chemistry can assist the experimental chemist or it can challenge the experimental chemist to find entirely new chemical objects. So this article reviews the elaborate elucidation of paclitaxel through vibrational spectroscopic techniques and quantum chemical methods