This thesis deals with the systematic spectroscopic study of some anti-AIDS drug molecule by using theoretical methods and experimental techniques.Initially, the thesis deals with the two aspects. First aspect is the review of the earlier work, required for better understanding of the work. And second aspect is introductions to the HIV-AIDS, to understand the need or importance of the work. Actually, AIDS (Acquired Immune-deficiency Syndrome or Acquired Immunodeficiency Syndrome) is a disease caused by a virus called HIV (Human Immunodeficiency Virus). The illness changes the immune system, making people much more susceptible to infections and diseases. A number of anti-viral agents have been used in the treatment of Human Immunodeficiency Virus (HIV) infection which is approved for clinical use by United State Food and Drug Administration (FDA). These drugs are classified into three categories by FDA; Reserve Transcriptase Inhibitors (RTIs), Protease Inhibitors (PIs) and Fussion Inhibitors (FIs). Nucleoside Reverse Transcriptase Inhibitors (NRTIs) have their own class and mechanism to fight against HIV in preliminary stage than Non Nucleoside Reverse Transcriptase Inhibitors (NNRTIs). The NRTIs are most widely used clinical therapeutic agent against HIV.It is difficult to guess significance of conformational preference; hence, theoretical method should be the key source of information on the conformation of the isolated nucleosides. To our knowledge these medicinal compounds have been broadly examined for the anti-viral properties but inadequate structural and energetic information obtained from theoretical studies are available.Quantum chemical calculations have now become an indispensable tool for the analysis of experimental data and for planning new experiments. There are various theories underlying ab-initio methods like closed and open shell Hartree-Fock (HF) theory, Density Functional Theory (DFT) etc. Among all the quantum chemical methods we are using DFT. One reason for the growing popularity of DFT, which takes into account electron correlation, is that it is less time demanding computationally than, for example, the configuration interaction (CI) or Moller-Plesset (MP2) theories. It can be used to do calculations on molecules of 100 or more atoms in significantly less time than these HF methods. In our study we use DFT along with B3LYP and B3PW91fuctional and 6-31G basis set.In recent years, a number of experimental techniques for the investigation of molecules have been developed and the existing techniques have been improved and extended by new methods or instrumentation. This includes Fourier Transform Infrared (FT-IR) spectroscopy, X-Ray diffraction spectrometer Laser Raman spectroscopy with high spectral and temporal resolution, spectroscopy with synchrotron radiation, electron spin resonance spectroscopy, electron and ion spectroscopy and the combination of different techniques such as the combination of mass spectrometry and molecular beam techniques with laser-spectroscopic methods. The applications of these methods for studying the molecular systems have enhanced the understanding of the molecular structure and dynamics of molecular systems. In the present study we are using Gaissian 03 software for theoretical study. However, for experimental study we are using FT-IR and Raman spectroscopy.Vibrational spectroscopy and density functional theory calculation has been applied to the structural and spectroscopic investigation of three anti- HIV drug molecules namely Lamivudine, Abacavir and Emtricitabine.