NIST Polycyclic Aromatic Hydrocarbon Structure Index

This website was designed to serve two purposes:

This web site incorporates all of the structures found in SP922 plus a few additional related structures. More structures may be added over time based on user needs and feedback. In addition to the 2d structures which are included in SP922, 3d structures have been produced using density functional theory (DFT) optimizations. The 3d structures may be freely rotated using the JSMol viewer incorporated into this web page. Also, the 2d and 3d structures may be downloaded for further use.

Using procedures fully described in the publication referenced above, the enthalpy of formation has been derived and is available on this website in the temperature range 0 - 6000 K. These data are computed from the results of an energy-extrapolated B3LYP/cc-pVDZ optimization and frequency calculation. The enthalpy of formation is computed within the ideal gas, rigid rotor, harmonic oscillator approximation, and an empirical correction based on a chemical group scheme is applied. Please see the literature citation for details.

If you have any feedback on this database, please direct you comments via email to Tom Allison at NIST, thomas (dot) allison (at) nist (dot) gov.