From jkl@ccl.net Sun Aug 9 03:49:11 1992 Date: Sun, 9 Aug 1992 03:49:08 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: harmonic frequences and geometries Status: R Dear Netters I am trying to compare performance of a few quantum methods on the following molecules: CH3CH2OH (still popular...), HCOOH, CH3OH, CH3NH2 and maybe CH3COOH. First geometries. These are popular molecules, however, the experimental gas phase geometries listed in Landolt-Bornstein, Harmony et al. - J.Phys. Chem.Ref.Data, and few papers from J.Mol.Spect. list only bond lengths and valence angles. As to valence angles, some are given indirectly as "tilt of the internal methyl group rotation axis". On the other hand, in papers of the Pople's group and in Hehre et al. "Bible", there are additional angles (usually angles between bisectors of H-X-H angles and X-Y bonds). I understand that "tilt" is good only for idealized equilateral methyls, which do not come this way from geometry optimization. How these angles with bisectors were derived from experimental information, or maybe, I was looking in the wrong book? I could not find anything in the Landolt-Bornstein on these. Is there a trick to convert the "tilt" of the methyl group to these values? Also, I could not find anything on torsional angles for these molecules beside general statements about what are the likely conformations. Now frequences. I could find frequences for all above except CH3CH2OH in the Pople et al paper in Int.Quant.Chem.-Quant.Chem.Symp., 15, 269(1981). I do not know when to find ethanol. I will search Chem.Abs, but if good soul knows, I will be thankful. However, it looks like all these frequences are the plain experimental ones. Are there harmonically corrected experimental frequences for these? If so let me know... please... Send responese to jkl@ccl.net. I summarize if there is good response. Jan Labanowski jkl@ccl.net From chemistry-request@ccl.net Sun Aug 9 11:16:49 1992 Date: 09 Aug 92 04:55:33 EDT From: "[100012,1163]@compuserve.com (Rainer Stumpe)" <100012.1163@CompuServe.COM> To: Subject: Springer-Verlagos File Server Status: R To: CHEMISTRY@ccl.net To: CHEMISTRY@ccl.net Dear Networkers, Springer-Verlag, Heidelberg, has installed a file server with information for FREE download. Among the files stored are cumulative volume indexes for "Topics in Current Chemistry" and "Structure and Bonding", a table of contents for the "Landolt-Boernstein Handbook", a table of contents of the "Enzyme HAndbook" (approx. 1200 systematic enzyme names with EC numbers), a (German language) interactive demo for MOBY 1.5, the molecular modelling software distributed by Springer, and lots of macros for TEX. Send the message "HELP" to: SVSERV@DHDSPRI6.BITNET Rainer Stumpe Chemistry Editorial Springer-Verlag, Heidelberg Internet: [100012,1163]@compuserve.com --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From chemistry-request@ccl.net Sun Aug 9 19:17:23 1992 Date: 9 Aug 92 11:07:00 EDT From: "STEPHEN R. HELLER" Subject: Internet & e-mail usage To: "chemistry" Status: R Dear netters- I am looking for some reports/publications on the size of Internet and its usage numbers. I would also like some numbers on how many people are actually using it in any given lab/organization. Thanx Steve Heller --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net ---