From owner-chemistry@ccl.net Tue Jul 25 15:59:01 2006 From: "Shobe, David dshobe__sud-chemieinc.com" To: CCL Subject: CCL: Scale factor Message-Id: <-32251-060725155800-8545-OsHDWYPaT7K5NBW8tpye6Q#,#server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Tue, 25 Jul 2006 21:57:49 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [dshobe^sud-chemieinc.com] Tapan, Don't multiply the IR intensities or the Raman intensities by the scale factor. The scale factors are for the frequencies, and for certain thermodynamic quantities that depend on the frequencies. For free spectra of organic compounds: http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi. You can also find some at http://webbook.nist.gov. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: owner-chemistry[A]ccl.net [mailto:owner-chemistry[A]ccl.net] Sent: Tuesday, July 25, 2006 2:56 PM To: Shobe, David Subject: CCL: Scale factor Sent to CCL by: "Tapan Gupta" [tapanjames%yahoo.com] Dear Sir, I would like to clarify that suppose the part of the output file of Opt+Freq Calculation using RHF/6-31G(d,p) is pasted below 10 11 12 A A A Frequencies -- 635.5344 782.5041 842.1397 Red. masses -- 7.1980 4.8876 1.2407 Frc consts -- 1.7129 1.7633 0.5184 IR Inten -- 2.3924 0.1266 87.2927 Raman Activ -- 6.9390 0.0278 0.5502 Depolar (P) -- 0.5105 0.7500 0.7373 Depolar (U) -- 0.6760 0.8571 0.8488 Now according to the link http://srdata.nist.gov/cccbdb the scale factor for RHF/6-31G(d,p) is 0.903. Now I would like to ask that whether the "Frequency" , "IR Inten" and "Raman Activ" all of them will be multiplied by scale factor 0.903 separately or only the Frequency(First Option i.e. 635.5344). Further Scale factor for HF/6-31G(d) given in the link is 0.899 whereas In the Book "Exploring Chemistry with Electronic structure methods by J. B Foresman and Frisch" under the chapter Frequency calculations, the Scale factor for HF/6-31G(d) is given as 0.8929. I would like to ask why there is difference between the two same scale factors (although it is very small)? Please correct me If I am wrong at any place. Is there any website giving free IR and Raman Spectrum of Organic molecules then pls tell me as my resources are extremely low. Sorry if the question is too basic Thanks a lot for your consideration Sincerely, Tapanhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you.