return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Bad Calculations > Oddities > NaCN Is not linear

NaCN is not linear

Assuming similarity to H-C≡N (hydrogen cyanide), which is linear, it is reasonable to assume gas-phase Na-C≡N would be linear too. An isomer of H-C≡N exists, C≡N-H (hydrogen isocyanide, also linear) which is approximately 62 kJ mol-1 higher in energy. For Na-C≡N there is a very marginally stable structure for the C≡N-Na geometry. It is close to the same energy (within 10 kJ mol-1) of the Na-C≡N geometry. However the lowest energy (most stable) geometry is triangular with the Na almost perpendicular to the C≡N bond.

plot of Energy versus Angle for H-C≡N and Na-C≡N