The molecular structure of fluoromalononitrile as determined by gas-phase electron diffraction and ab initio calculations

The molecular structure of fluoromalononitrile was studied by means of gas-phase electron diffraction and quantum mechanical methods using HF/6-31G(d), MP2/6-311++G(2df,2pd) and DFT/B3LYP/6-31G(d), B3PW91/6-31G(d), B3LYP/6-311++G(2df,2pd) and B3PW91/6-311++G(2df,2pd). The rg and ∠α structural parameters we obtained from the present analysis are: CC = 1.487(5) Å, CN = 1.157(3) Å, CF = 1.386(5) Å, CH = 1.096 Å (ass.), ∠CCC = 106.7(1.0)°, ∠CCF = 108.0(0.7)°, ∠CCN = 177.6(2.0)°. Uncertainties in parenthesis are 3σ.