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
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XII	Geometries
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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

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

Compare Experimental Geometries - experimental data

Species	Name
C3H6O	2-Propen-1-ol

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	1.337	1992Kuchitsu(II/21)		2	3
rCC	1.502	1992Kuchitsu(II/21)		1	2
rCO	1.428	1992Kuchitsu(II/21)		1	4
rCH	1.078	1992Kuchitsu(II/21)	end C to O side H	3	8
rCH	1.091	1992Kuchitsu(II/21)	end C to opp side O H	3	9
rCH	1.092	1992Kuchitsu(II/21)	middle C	2	7
rCH	1.096	1992Kuchitsu(II/21)	C next to O	1	5
rCH	1.102	1992Kuchitsu(II/21)	C next to O	1	6
rOH	0.960	1992Kuchitsu(II/21)		4	10
aCCC	123.9	1992Kuchitsu(II/21)		1	2	3
aCCO	111.8	1992Kuchitsu(II/21)		2	1	4
aHCC	122.0	1992Kuchitsu(II/21)	outside H	2	3	8
aHCC	119.8	1992Kuchitsu(II/21)	outside H	2	3	9
aHCC	121.0	1992Kuchitsu(II/21)	towards end C	3	2	7
aHCC	107.7	1992Kuchitsu(II/21)		2	1	5
aHCO	113.3	1992Kuchitsu(II/21)		4	1	5
aHCC	108.0	1992Kuchitsu(II/21)		2	1	6
aHCO	107.3	1992Kuchitsu(II/21)		4	1	6
aHOC	107.3	1992Kuchitsu(II/21)		1	4	10
dCCCO	-122.9	1992Kuchitsu(II/21)		3	2	1	4
dCCOH	55.9	1992Kuchitsu(II/21)		2	1	4	10

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References

squib	reference
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.