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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
A B C
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).

References
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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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