The high-resolution infrared spectrum of pyrrole between 900 and 1500 cm−1 revisited

The Fourier transform gas-phase infrared spectrum of pyrrole, C4H5N, has been recorded with a resolution of ca. 0.003 cm−1 in the 900-1500 cm−1 spectral region. Four fundamental bands, ν8(A1; 1016.9 cm−1), ν23(B2; 1049.1 cm−1), ν7(A1; 1074.6 cm−1), ν20(B2; 1424.4 cm−1) and the overtone band 2ν16(A1; 962.7 cm−1) have been analysed using the Watson model. The ν8 and 2ν16 bands are unperturbed; the ν7 and ν23 bands are locally perturbed, while the ν20 band is globally perturbed by weak c-Coriolis resonance. Upper state vibrational term values, and rotational and centrifugal distortion constants, have been obtained from fits using S-reduction and Ir-representation as well as A-reduction and IIIr-representation. A set of ground state rotational and centrifugal distortion constants using A-reduction was obtained from a simultaneous fit of ground state combination differences from all five bands and previous microwave and millimetre-wave data.