CCL:G: Scale factor

 Sent to CCL by: "Abrash, Samuel" [sabrash===richmond.edu]
 NIST's Computational Chemistry Comparison and Benchmark Database (also
 known as CCCBDB and found at http://srdata.nist.gov/cccbdb/ has scaling
 factors for a large number of combinations of theory and basis set.  Go
 to the webpage cited above, and click on Vibrations.  Scaling factors
 are in section C.
 Sam Abrash
 -----Original Message-----
 > From: owner-chemistry]-[ccl.net [mailto:owner-chemistry]-[ccl.net]
 Sent: Tuesday, July 25, 2006 2:11 AM
 To: Abrash, Samuel
 Subject: CCL:G: Scale factor
 Sent to CCL by: "Tapan  Gupta" [tapanjames(_)yahoo.com]
 Dear Sir,
            In the Book "Exploring Chemistry with Electronic structure
 methods by J. B Foresman and Frisch" under the chapter Frequency
 calculations, the Scale factor are given as follows
 Method                                     Scale Factor
                                Frequency                  ZPE/Thermal
 HF/3-21G                       0.9085                         0.9409
 HF/6-31G(d)                    0.8929                         0.9135
 MP2(Full)/6-31G(d)             0.9427                         0.9646
 MP2(FC)/6-31G(d)               0.9434                         0.9676
 SVWN/6-31G(d)                  0.9833                         1.0079
 BLYP/6-31G(d)                  0.9940                         1.0119
 BL3YP/6-31G(d)                 0.9613                         0.9804
 Further it is written that "You should be aware that the optimal scaling
 factors vary by basis set"
 My Question is that what will be the scaling factor if I am using
 6-31G(d,p) basis set for a Opt+Freq Calculation of a molecule of 14
 atoms using MP2 level of theory ?  (As scale factor for 6-31G(d,p) is
 not given in the table)
 Whether this scale factor has to multiplied manually to each frequency
 or it is automatically done by Gaussian ?  Also, if there is any other
 book/books which are best for using Gaussian then plsss tell me.
 Sorry if the Question is too Basic
 Thanks in advance
 Sincerely,
 Tapanhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt