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
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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 C5H11N (Piperidine)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.15068 0.14801 0.08482
0.14992 0.14661 0.08458
Rotational Constants from 1981Par/Buc:465
Calculated rotational constants for C5H11N (Piperidine).

Point Group Cs

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
rNH 1.015 8 9 1987Kuchitsu(II/15) !assumed
rCH 1.105 1 2 1987Kuchitsu(II/15)
rCN 1.472 6 8 1987Kuchitsu(II/15)
rCC 1.531 1 4 1987Kuchitsu(II/15)
aHCH 112.2 2 1 3 1987Kuchitsu(II/15)
aCNC 109.8 6 8 7 1987Kuchitsu(II/15)
aCCC 112.8 4 1 5 1987Kuchitsu(II/15) opposite N
aCCN 110.5 4 7 8 1987Kuchitsu(II/15)
aCCC 109.3 1 4 7 1987Kuchitsu(II/15) from C next to N
picture of Piperidine

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
H-N 1
C-C 4
C-N 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for C5H11N (Piperidine).
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squib reference DOI
1981Par/Buc:465 JE Parkin, PJ Buckley, CC Costain "The Micorwave Spectrum of Piperidine: Equatorial and Axial Ground States" J. Mol. Spec. 89, 465-483 (1981) 10.1016/0022-2852(81)90040-0
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.  

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