Ab initio geometry optimisation calculations have been carried out on CH2NCH3, CH2NNH2, CH2NOH and CH2NF using 6-31G and 6-31G** basis sets. Three of the four species possess a plane of symmetry while CH2NNH2 prefers a non-planar geometry with the amino N adopting sp3 hybridisation. The CN bond leng...

The Fourier transform infrared (FTIR) spectrum of formaldoxime (CH2NOH) was recorded in the 700–3800 cm−1 region at the Australian Synchrotron with an unapodized resolution of 0.5 cm−1 to identify its fundamental and overtone bands and to measure their relative infrared (IR) intensities in this regi...

The infrared spectrum of the simplest oxime, CH2NOH, was obtained in the gas phase with a resolution of 0.01 cm−1 using the Kitt Peak National Observatory Solar Fourier transform spectrometer. The regions covered were from 1800 to 3700 cm−1, and around 7100 cm−1. The ν1, ν2, and ν3 bands have been a...

The infrared spectrum of the simplest oxime, CH2NOH, was obtained in the gas phase with a resolution of 0.01 cm−1 using the Kitt Peak National Observatory Solar Fourier transform spectrometer. The regions covered were from 1800 to 3700 cm−1, and around 7100 cm−1. The ν1, ν2, and ν3 bands have been a...

We have studied the structure and photochemistry of the formaldoxime−nitrous acid system (CH2NOH−HONO) by help of FTIR matrix isolation spectroscopy and ab initio methods. The MP2/6-311++G(2d,2p) calculations show stability of six isomeric CH2NOH···HONO complexes. The FTIR spectra evidence formation...

The ionization spectra of nitrosomethane and its isomer formaldoxime are investigated theoretically by many-body Green's function techniques. The failure of the Koopmans' ordering of ionization energies in nitrosomethane is discussed and interpreted on the basis of the existence of a low-lying virtu...