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My text content on the spectroscopical and computational techniques which were calculated in both mechanical and computational ways. The computational methods of techniques are computed by the Gaussian 09 software. The other experimental techniques are used in various instruments for versatile scientific purposes. The book mainly opens the path of calculating the spectroscopical, thermal, electronic, structural, and dimensional for the different materials and molecules. Organic and nanomaterials are the finest materials to use in computational methods. The spectroscopical techniques FT-IR, Raman, XRD, UV are used to find out the structural and vibrational forms of the materials. The mechanical spectra were compared and confirmed with the quantum mechanical studies using the software. The different preparation techniques of nanomaterials are discussed in this book.