Conformational and vibrational analysis of butyronitrile |
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| Institution: | 1. Daresbury Laboratory, Daresbury, Warrington, Cheshire WA4 4AD, UK;2. Laboratory of Quantum Chemistry, Irkutsk State University, 664003 Irkutsk, Russia;3. Favorsky Institute of Chemistry, SB RAS, 664033 Irkutsk, Russia;4. Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany;5. Interdisciplinary Centre for Scientific Computation, Universität Heidelberg, Im Neuenheimer Feld 368, D-69120 Heidelberg, Germany;6. Faculty of Chemistry, University of Warsaw, ul. Pasteura 1, PL-02-093 Warsaw, Poland;7. Synchrotron Soleil, Orme des Merisiers, St Aubin BP48, 91192 GIF sur Yvette Cedex, France;1. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia, Italy;2. Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China;3. Scuola Normale Superiore, Pisa, Italy;4. Instituto de Física, Universidade de Brasília, Brasília, Brazil;5. Departments of Chemistry and Physics, University of Florida, Quantum Theory Project, Gainesville, FL 32611, USA;1. School of Chemistry, University of Leeds, LS2 9JT, United Kingdom;2. Faculty of Chemistry and “Integrated Centre for Environmental Science Studies in the North-East Development Region – CERNESIM”, University “Al. I. Cuza” of Iasi, Romania;3. National Centre for Atmospheric Science, University of Leeds, LS2 9JT, United Kingdom |
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| Abstract: | IR and Raman spectra have been obtained for butyronitrile and are interpreted with the aid of normal coordinate calculations. This compound exists as trans and gauche conformers in the liquid and amorphous solid states, but only the gauche conformer is present in the crystalline solid. Simultaneous calculations for propionitrile and the two conformers of butyronitrile result in an average error of 4.7 cm−1, or 0.42%. Vibrational assignments are made for all three molecules in terms of ordinary symmetry coordinates. |
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