Rotational Spectrum of 1,1-Difluoroethane: Internal Rotation Analysis and Structure

Microwave Spectrum of 1-Cyano-3-fluoro-but-1-ene

“…Nevertheless a good correlation was observed between experimental equilibrium C-F bond lengths and calculated ones at the MP2/6-311G(d, p) level for smaller molecules (13). Similar correlations were also studied for the other types of bonds present in this molecule.…”

Rotational Spectra of the Isotopic Species of Chloroform: Experimental andAb InitioStructures

“…Both the C-Cl and C-H bond lengths decrease as the number of chlorine atoms increases. The behavior of the C-Cl bond is similar to that of the C-F bond for which the length also decreases with increasing substitution (52). The ab initio value for the r(C-H) bond length is slightly smaller than the experimental one (less than 0.001 Å, if we do not take into account CH 2 Cl 2 for which the experimental accuracy is quite low).…”

Microwave Spectrum, Structure, and Nuclear Quadrupole Coupling Constants of 1-Bromo-1-fluoroethane

“…An extensive study of ab initio calculation has been carried out on fluoroethanes (6,7). According to this, structural parameters of fluorine derivatives calculated by the 6-31G** and 6-311G** basis sets are not very different from each other except for the C-F bond lengths; the C-F bond lengths by 6-311G** are generally ca.…”