ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 49, Number 1
JKCSEZ 49(1)
February 20, 2005 

Ab initio calculations were used to calculate normal mode frequencies and intensities of three stable conformations of n-pentane. The overall frequency region including IR and Raman spectra were analyzed to get the full spectra of n-pentane and to explore the relations between frequency and disorder in the overall frequency region. The bands in the IR spectra and in the Raman spectra were found to be associated with specific conformations, and therefore the characteristic bands of each conformation could be obtained. For the bands with the same vibrational modes, the trend with the change of conformation was also discussed.