The harmonic frequencies of benzene

✍ Scribed by Nicholas C. Handy; Paul E. Maslen; Roger D. Amos; Jamie S. Andrews; Christopher W. Murray; Gregory J. Laming

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 951 KB
• Volume: 197
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85808-n

✦ Synopsis

We report calculations for the harmonic frequencies of C6H6 and C6D6. Our most sophisticated quantum chemistry values are obtained with the MP2 method and a TZZP + f basis set (288 basis functions), which are the largest such calculations reported on benzene to date. Using the SCF density, we also calculate the frequencies using the exchange and correlation expressions of density functional theory. We compare our calculated harmonic frequencies with those deduced from experiment by Goodman, Ozkabak and Thakur. The density functional frequencies appear to be more reliable predictions than the MP2 frequencies and they are obtained at signiticantly less cost.