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Experimental data for C5H11N (Piperidine)

22 02 02 11 45
Other names
Azacyclohexane; Cyclopentimine; Cypentil; Hexahydropyridine; Hexazane; Pentamethyleneimine; Pentamethylenimine; Perhydropyridine; Piperidin; Piperidine; Pyridine, hexahydro-;
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 NQRYJNQNLNOLGT-UHFFFAOYSA-N N1CCCCC1 Piperidine
State Conformation
1A' NH equatorial
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -47.15 0.63 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.63 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A' 3341   1976Ved/Ell:877      
2 A' 2947   1976Ved/Ell:877      
3 A' 2931   1976Ved/Ell:877      
4 A' 2917   1976Ved/Ell:877      
5 A' 2892   1976Ved/Ell:877      
6 A' 2850   1976Ved/Ell:877      
7 A' 2730   1976Ved/Ell:877      
8 A' 1476   1976Ved/Ell:877      
9 A' 1452   1976Ved/Ell:877      
10 A' 1444   1976Ved/Ell:877      
11 A' 1386   1976Ved/Ell:877      
12 A' 1365   1976Ved/Ell:877      
13 A' 1346   1976Ved/Ell:877      
14 A' 1266   1976Ved/Ell:877      
15 A' 1164   1976Ved/Ell:877      
16 A' 1035   1976Ved/Ell:877      
17 A' 1006   1976Ved/Ell:877      
18 A' 906   1976Ved/Ell:877      
19 A' 853   1976Ved/Ell:877      
20 A' 822   1976Ved/Ell:877      
21 A' 743   1976Ved/Ell:877      
22 A' 546   1976Ved/Ell:877      
23 A' 432   1976Ved/Ell:877      
24 A' 404   1976Ved/Ell:877      
25 A' 246   1976Ved/Ell:877      
26 A" 2940   1976Ved/Ell:877      
27 A" 2902   1976Ved/Ell:877      
28 A" 2850   1976Ved/Ell:877      
29 A" 2803   1976Ved/Ell:877      
30 A" 1468   1976Ved/Ell:877      
31 A" 1460   1976Ved/Ell:877      
32 A" 1436   1976Ved/Ell:877      
33 A" 1332   1976Ved/Ell:877      
34 A" 1318   1976Ved/Ell:877      
35 A" 1285   1976Ved/Ell:877      
36 A" 1258   1976Ved/Ell:877      
37 A" 1191   1976Ved/Ell:877      
38 A" 1146   1976Ved/Ell:877      
39 A" 1115   1976Ved/Ell:877      
40 A" 1052   1976Ved/Ell:877      
41 A" 964   1976Ved/Ell:877      
42 A" 874   1976Ved/Ell:877      
43 A" 810   1976Ved/Ell:877      
44 A" 445   1976Ved/Ell:877      
45 A" 254   1976Ved/Ell:877      

vibrational zero-point energy: 33701.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C5H11N (Piperidine).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.15068 0.14801 0.08482 1981Par/Buc:465 equatorial N-H

Calculated rotational constants for C5H11N (Piperidine).
Product of moments of inertia moments of inertia
2532343amu3Å6   1.1595526546653E-113gm3 cm6
Geometric Data
picture of Piperidine

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. 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

These cartesians were determined using some assumed coordinate values. Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C5H11N (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

Connectivity
Atom 1 Atom 2
C1 H2
C1 H3
C1 C4
C1 C5
C4 C7
C4 H10
C4 H12
C5 C6
C5 H11
C5 H13
C6 N8
C6 H14
C6 H16
C7 N8
C7 H15
C7 H17
N8 H9
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.030 0.110 8.650 0.100 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' NH equatorial True 0.178   0.800 0.820 1981Par/Buc:465 μa=0.178± 0.007 μc=0.800± 0.020 Cs 2 3
1 2 1A' NH axial False 1.069   0.521 1.189 1981Par/Buc:465 μa=1.069± 0.015 μc=0.521± 0.007 Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C5H11N (Piperidine).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' NH equatorial True       Cs 2 3
1 2 1A' NH axial False       Cs 2 3

Calculated electric quadrupole moments for C5H11N (Piperidine).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
10.320   1998Gus/Rui:163

Calculated electric dipole polarizability for C5H11N (Piperidine).
References
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squib reference DOI
1976Ved/Ell:877 Vedal, Ellestad, and Klaboe. The vibrational spectra of piperidine and morpholine and their N-deuterated analogs. Spectrochimica Acta. Vol. 32A. pgs. 877-890. 10.1016/0584-8539(76)80159-6
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.  
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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