National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C3H6O (2-Propen-1-ol)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.85366 0.14421 0.14104
Rotational Constants from 1986Van/Pyc:33
Calculated rotational constants for C3H6O (2-Propen-1-ol).

Point Group C1

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.337 6 8 1992Kuchitsu(II/21)
rCC 1.502 3 6 1992Kuchitsu(II/21)
rCO 1.428 1 3 1992Kuchitsu(II/21)
rCH 1.078 8 10 1992Kuchitsu(II/21) end C to O side H
rCH 1.091 8 9 1992Kuchitsu(II/21) end C to opp side O H
rCH 1.092 6 7 1992Kuchitsu(II/21) middle C
rCH 1.096 3 4 1992Kuchitsu(II/21) C next to O
rCH 1.102 3 5 1992Kuchitsu(II/21) C next to O
rOH 0.960 1 2 1992Kuchitsu(II/21)
aCCC 123.9 3 6 8 1992Kuchitsu(II/21)
aCCO 111.8 1 3 6 1992Kuchitsu(II/21)
aHCC 122 6 8 9 1992Kuchitsu(II/21) outside H
aHCC 119.8 6 8 10 1992Kuchitsu(II/21) outside H
aHCC 121 7 6 8 1992Kuchitsu(II/21) towards end C
aHCC 107.7 3 6 7 1992Kuchitsu(II/21)
aHCO 113.3 1 3 4 1992Kuchitsu(II/21)
aHCC 108 4 3 6 1992Kuchitsu(II/21)
aHCO 107.3 1 3 5 1992Kuchitsu(II/21)
aHOC 107.3 2 1 3 1992Kuchitsu(II/21)
dCCCO -122.9 3 6 8 1992Kuchitsu(II/21)
dCCOH 55.9 2 1 3 6 1992Kuchitsu(II/21)
picture of 2-Propen-1-ol

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 5
H-O 1
C-C 1
C=C 1
C-O 1

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C3H6O (2-Propen-1-ol).
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squib reference DOI
1986Van/Pyc:33 F Vanhouteghem, W Pyckhout, C van Alsenoy, L van den Enden, " The molecular structure of gaseous allyl alcohol determined from electron diffraction, microwave, infrared and geometry-relaxed ab-initio data" J. Mol. Struct. 140 (1986), 33-48 10.1016/0022-2860(86)80144-2
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.  

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