Molecular structure and vibrational frequencies of methyl 3-(methylamino)-2-butenoate were investigated using density functional theoretical (DFT) calculations. The geometrical parameters and vibrational frequencies were obtained in the B3LYP level of DFT using 6-311++G** basis set using Gaussian 03 package. They were compared with the corresponding experimental Infrared and Raman spectra. Fourier transform infrared and Raman spectra of methyl 3-(methylamino)-2-butenoate were clearly assigned. The spectra were also compared with methyl 3-(amino)-2-butenoate [1] and 4-amino-3-penten-2-one (APO). Theoretical calculations show that the hydrogen bond strength of methyl 3-(methylamino)-2-butenoate is stronger than that of 3-(amino)-2-butenoate, which is in agreement with the spectroscopic results.

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