Document Type

Honors Paper


Jacob Stewart

Publication Date



A high-resolution absorbance spectrum of trans-1,3-pentadiene was obtained using a quantum cascade laser-based spectrometer. All spectra were calibrated using a methanol reference spectrum generated by SpectraPlot using the HITRAN Database. The frequency uncertainty is estimated as 0.002 cm-1. Two peaks at 976.69 and 1003.50 cm-1 were assigned to ν18 and ν26 bands respectively. Supporting calculations of the anharmonic vibrational frequencies and rotational constants were performed at the MP2/cc-pVTZ level of theory. Two specific motions were assigned to the vibrational modes ν18 and ν26. A spectrum of the ν26 band was simulated to assign specific transitions to satellite bands of ν26, which include multiple Q-branch peaks at the region of 984-999 cm-1 and 1009-1015 cm-1. A strong peak at 1002.10 cm-1 was assigned to a hot band of the ν26 transition.

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