National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

---

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.

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

Compare Experimental Geometries - experimental data

Species	Name
C3H8O2	1,3-Propanediol

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	1.514	1987Kuchitsu(II/15)		1	2
rCO	1.410	1987Kuchitsu(II/15)		2	6
rCH	1.140	1987Kuchitsu(II/15)		1	4
rOH	0.980	1987Kuchitsu(II/15)	non H bonded H	6	8
aCCC	112.0	1987Kuchitsu(II/15)		2	1	3
aCCO	108.0	1987Kuchitsu(II/15)	to O with H that hydrogen bonds to other O	1	3	7
aCCO	112.0	1987Kuchitsu(II/15)	to O receiving the H bond	1	2	6
aHOC	109.0	1987Kuchitsu(II/15)	O has H that hydrogen bonds	3	7	9
aHOC	97.0	1987Kuchitsu(II/15)		2	6	8
aHCC	109.0	1987Kuchitsu(II/15)		1	2	10
dOCCC	68.0	1987Kuchitsu(II/15)	O has H that hydrogen bonds	2	1	3	7
dOCCC	61.0	1987Kuchitsu(II/15)	O that receives hydrogen bond	3	1	2	6
dCCOH	46.0	1987Kuchitsu(II/15)	O with hydrogen bonding H	1	3	7	9
dCCOH	180.0	1987Kuchitsu(II/15)	O w/o hydrogen bonding H	1	2	6	8

---

References

squib	reference
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.