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Experimental data for C4H9N (Pyrrolidine)

22 02 02 11 45
Other names
Azacyclopentane; Azolidine; Butylenimine; Perhydropyrrole; Prolamine; Pyrrole, tetrahydro-; Pyrrolidene; Pyrrolidine; Tetrahydropyrrole; Tetramethylenimine;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 RWRDLPDLKQPQOW-UHFFFAOYSA-N N1CCCC1 Pyrrolidine
State Conformation
1A' CS
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 -3.60 0.92 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.92 kJ mol-1 webbook
Entropy (298.15K) entropy 309.60   J K-1 mol-1 TRC
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' 3356   1997Bil/Gei:2537      
2 A' 2975   1997Bil/Gei:2537      
3 A' 2927   1997Bil/Gei:2537      
4 A' 2889   1997Bil/Gei:2537      
5 A' 2824   1997Bil/Gei:2537      
6 A' 1484   1997Bil/Gei:2537      
7 A' 1447   1997Bil/Gei:2537      
8 A' 1292   1997Bil/Gei:2537      
9 A' 1273   1997Bil/Gei:2537      
10 A' 1228   1997Bil/Gei:2537      
11 A' 1181   1997Bil/Gei:2537      
12 A' 974   1997Bil/Gei:2537      
13 A' 920   1997Bil/Gei:2537      
14 A' 901   1997Bil/Gei:2537      
15 A' 871   1997Bil/Gei:2537      
16 A' 832   1997Bil/Gei:2537      
17 A' 789   1997Bil/Gei:2537      
18 A' 579   1997Bil/Gei:2537      
19 A' 299   1997Bil/Gei:2537      
20 A" 2967   1997Bil/Gei:2537      
21 A" 2916   1997Bil/Gei:2537      
22 A" 2879   1997Bil/Gei:2537      
23 A" 2818   1997Bil/Gei:2537      
24 A" 1459   1997Bil/Gei:2537      
25 A" 1412   1997Bil/Gei:2537      
26 A" 1341   1997Bil/Gei:2537      
27 A" 1268   1997Bil/Gei:2537      
28 A" 1211   1997Bil/Gei:2537      
29 A" 1203   1997Bil/Gei:2537      
30 A" 1171   1997Bil/Gei:2537      
31 A" 1099   1997Bil/Gei:2537      
32 A" 1023   1997Bil/Gei:2537      
33 A" 883   1997Bil/Gei:2537      
34 A" 848   1997Bil/Gei:2537      
35 A" 600   1997Bil/Gei:2537      
36 A" 65   1997Bil/Gei:2537      

vibrational zero-point energy: 27102.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C4H9N (Pyrrolidine).
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
0.22798 0.22275 0.12969 1984Cam/Obe:217

Calculated rotational constants for C4H9N (Pyrrolidine).
Product of moments of inertia moments of inertia
727399.7amu3Å6   3.33074280187125E-114gm3 cm6
Geometric Data
picture of Pyrrolidine

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
rCN 1.469   1 3 1992Kuchitsu(II/21)
rCC 1.534   3 5 1992Kuchitsu(II/21)
rCH 1.090   3 7 1992Kuchitsu(II/21)
rNH 1.020   1 2 1992Kuchitsu(II/21)
aCNC 105.2 3 1 4 1992Kuchitsu(II/21)
aHCH 106 7 3 9 1992Kuchitsu(II/21)
aHNC 107 2 1 3 1992Kuchitsu(II/21) !assumed
aCCN 104.6 1 3 5 1992Kuchitsu(II/21) dependent
aCCC 104.9 3 5 6 1992Kuchitsu(II/21) dependent

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 C4H9N (Pyrrolidine).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
H-N 1
C-C 3
C-N 2

Connectivity
Atom 1 Atom 2
N1 H2
N1 C3
N1 C4
C3 C5
C3 H7
C3 H9
C4 C6
C4 H8
C4 H10
C5 C6
C5 H11
C5 H13
C6 H12
C6 H14
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.410   8.820   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' Cs True           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 C4H9N (Pyrrolidine).
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' Cs True       Cs 2 3

Calculated electric quadrupole moments for C4H9N (Pyrrolidine).
References
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squib reference DOI
1984Cam/Obe:217 W Caminati, H Oberhammer, G Pfafferott, RR Filgueira, CH Gomez "The Microwave Spectrum of Pyrrolidine" J. Mol. Spect. 106, 217-226 (1984) 10.1016/0022-2852(84)90094-8
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.  
1997Bil/Gei:2537 Billes and Geidel. Vibrational Spectra and Harmonic Force Fields of Pyrrolidine derivatives: Comparison Between HF, MP2 and DFT Force Fields. Spectrochimica Acta Part A. Vol. 53. pgs. 2537-2551 10.1016/S1386-1425(97)00185-6
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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