Subject: rotational barriers

From: Russ Johnson <[email-masked]>
Date: Wed, 04 Dec 2002 09:56:31 -0500

Hello,

        There is a little bit of data on rotational barriers in the NIST Computational Chemistry Comparison and Benchmark database. http://srdata.nist.gov/cccbdb
It does contains an experimental number and a few calculated (QM) scans of the methyl torsion for  propylene oxide (see section IV.A.5) The experimental reference is:
JD Swalen, DR Herschbach, "Internal barrier of propylene oxide from the microwave spectrum. I" J. Chem. Phys. 27(1), 100, 1957

Hope this helps,
Russ Johnson

Dr. Russell D. Johnson III 
Research Chemist 
National Institute of Standards and Technology 
Computational Chemistry Group 
100 Bureau Drive, Stop 8380 
Gaithersburg, MD 20899-8380 
voice 301+975-2513     fax  301+869-4020 
email: [email-masked]