National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to

return to home page


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