The Millimeter‐ and Submillimeter‐Wave Spectrum of Methyl Carbamate [CH 3 OC(:O)NH 2

Abstract

The rotational-torsional spectrum of the syn conformer of methyl carbamate [CH3OC(:O)NH2], an isomer of the essential amino acid glycine [NH2CH2C(:O)OH], has been recorded at room temperature in the spectral region from 79 to 371 GHz. Methyl carbamate possesses a methyl group internal rotor, which gives rise to A and E torsional substates, and associated splittings in the rotational spectrum. Almost 6000 new rotational transitions arising from the vibrational ground state have been assigned, about half of them belonging to the E torsional substate. Along with some earlier data, the newly measured lines were assigned and analyzed efficiently by the integration of two program packages: CAAARS, a suite for visual, interactive mouse-assisted line assignment of asymmetric rotor spectra; and ERHAM, a program that solves the effective Hamiltonian for molecules with up to two periodic large-amplitude internal motions. This Hamiltonian was used to fit 28 spectroscopic parameters for the methyl carbamate ground vibrational state to the observed line positions with a standard deviation of 0.081 MHz. With the determined spectroscopic constants and the available dipole moment components, we are able to predict the transition frequencies and intensities of many additional lines through 400 GHz. Methyl carbamate can now be searched for over a wide frequency range in appropriate interstellar sources such as hot molecular cores.