Structure and rotational dynamics of methyl propionate studied by microwave spectroscopy

We report on the rotational spectra of the most abundant conformer of methyl propionate, CH3CH2COOCH3, recorded with a Fourier transform microwave spectrometer under molecular beam conditions. We present accurate rotational constants and centrifugal distortion constants. For the propionyl CH3CH2CO- methyl group and the methoxy -OCH3 methyl group, barriers of 820.46(99) cm(-1) and 429.324(23) cm(-1), respectively, were found. For spectral analysis, two different computer programs were used, the code BELGI-C-s-2tops based on the rho axis method (RAM) and the code XIAM based on the combined axis method (CAM). The results are compared. The experimental work was supplemented by quantum chemical calculations. Potential energy functions for the rotation of the terminal methyl groups and also of the entire ethyl group were parametrized.