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Experimental data for C4H9N (Cyclobutylamine)

22 02 02 11 45
Other names
Aminocyclobutane; Cyclobutanamine; Cyclobutylamine;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2 KZZKOVLJUKWSKX-UHFFFAOYSA-N NC1CCC1 Cyclobutanamine
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 41.00 0.42 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.42 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' 3345   1977Kal/Gui:51      
2 A' 2975   1977Kal/Gui:51      
3 A' 2950   1977Kal/Gui:51      
4 A' 2918   1977Kal/Gui:51      
5 A' 2905   1977Kal/Gui:51      
6 A' 2887   1977Kal/Gui:51      
7 A' 1614   1977Kal/Gui:51      
8 A' 1467   1977Kal/Gui:51      
9 A' 1443   1977Kal/Gui:51      
10 A' 1390   1977Kal/Gui:51      
11 A' 1291   1977Kal/Gui:51      
12 A' 1237   1977Kal/Gui:51      
13 A' 1137   1977Kal/Gui:51      
14 A' 1120   1977Kal/Gui:51      
15 A' 1050   1977Kal/Gui:51      
16 A' 965   1977Kal/Gui:51      
17 A' 788   1977Kal/Gui:51      
18 A' 752   1977Kal/Gui:51      
19 A' 606   1977Kal/Gui:51      
20 A' 448   1977Kal/Gui:51      
21 A' 174   1977Kal/Gui:51      
22 A" 3411   1977Kal/Gui:51      
23 A" 2970   1977Kal/Gui:51      
24 A" 2957   1977Kal/Gui:51      
25 A" 1452   1977Kal/Gui:51      
26 A" 1213   1977Kal/Gui:51      
27 A" 1185   1977Kal/Gui:51      
28 A" 1168   1977Kal/Gui:51      
29 A" 1036   1977Kal/Gui:51      
30 A"     1977Kal/Gui:51       947 questionable
31 A" 925   1977Kal/Gui:51      
32 A" 912   1977Kal/Gui:51      
33 A" 883   1977Kal/Gui:51      
34 A" 788   1977Kal/Gui:51      
35 A" 354   1977Kal/Gui:51      
36 A" 240   1977Kal/Gui:51      

vibrational zero-point energy: 26478.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C4H9N (Cyclobutylamine).
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
       

Calculated rotational constants for C4H9N (Cyclobutylamine).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Cyclobutylamine

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C4H9N (Cyclobutylamine).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 7
H-N 2
C-C 4
C-N 1

Connectivity
Atom 1 Atom 2
N1 H2
N1 H3
N1 C10
C4 H5
C4 H6
C4 C10
C4 C12
C7 H8
C7 H9
C7 C10
C7 C12
C10 H11
C12 H13
C12 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
8.600 0.030     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 (Cyclobutylamine).
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 (Cyclobutylamine).
References
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squib reference DOI
1977Kal/Gui:51 Kalasinsky, Guirgis, and Durig. Spectra and Structure of Small Ring Compounds: Part 25: Vibrational spectra and ring-puckering and torsional potential functions of cyclobutylamine. J. Mol. Struct. Vol. 39. Pgs. 51-65. 10.1016/0022-2860(77)85034-5
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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