National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.4. (XII.A.2.)

Compare Experimental Geometries - experimental data

Species Name
C3H8O2 Propylene glycol
The following table lists the experimentally determined internal coordinates. Coordinate descriptions starting with "r" are bond lengths, starting with "a" are bond angles, and starting with "d" are dihedral angles. Atom numbers are the numbers on the picture of the molecule below to indicate which atoms are invloved in the bond or angle.
Units: bond lengths are in Å, angles are in degrees.
description Value Reference Comment Atom number
rCC 1.540 1987Kuchitsu(II/15)   5 8   
rCO 1.420 1987Kuchitsu(II/15)   1 8   
rCH 1.095 1987Kuchitsu(II/15)   5 6   
rOH 1.000 1987Kuchitsu(II/15)   1 2   
aCCC 112.2 1987Kuchitsu(II/15)   5 8 10  
aHOC 108.0 1987Kuchitsu(II/15)   2 1 8  
aCCO 108.1 1987Kuchitsu(II/15)   1 8 5  
aHCC 109.5 1987Kuchitsu(II/15)   6 5 8  
dHOCC 45.8 1987Kuchitsu(II/15) in attached order 2 1 8 10
dOCCO 58.4 1987Kuchitsu(II/15)   1 8 5 3
dHOCC 166.4 1987Kuchitsu(II/15) HO-middle C-C next to O 2 1 8 5
aHCO 105.0 1987Kuchitsu(II/15) !assumed 2 1 8  
dHCCC 180.0 1987Kuchitsu(II/15) !assumed 5 8 10 13

picture of
References
squibreference
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.