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II.A.1. (XV.A.)

Listing of experimental data for C(NH2)H2CH2CH2CH3 (1-Butanamine)

Other names
1-Amino-butaan; 1-Aminobutan; 1-Aminobutane; 1-Butanamine; 1-Butanaminen-butilamina; 1-Butylamine; Butylamine; Butylamine, n; Monobutilamina; Monobutylamine; Mono-n-butylamine; n-Butilamina; N-Butylamin; n-Butylamine; n-C4H9NH2; Norvalamine; UN 1125;
INChI
InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3
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 -94.98 1.67 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.67 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  
Heat Capacity (298.15K) heat capacity 113.90   J K-1 mol-1 TRC
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment

Calculated vibrational frequencies for C(NH2)H2CH2CH2CH3 (1-Butanamine).
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 C(NH2)H2CH2CH2CH3 (1-Butanamine).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of 1-Butanamine

Point Group C1

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 C(NH2)H2CH2CH2CH3 (1-Butanamine).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 9
H-N 2
C-C 3
C-N 1

Connectivity
Atom 1 Atom 2
N1 H2
N1 H3
N1 C4
C4 H5
C4 H6
C4 C7
C7 H8
C7 H9
C7 C10
C10 H11
C10 H12
C10 C13
C13 H14
C13 H15
C13 H16

Electronic energy levels (cm-1)
EnergyDegeneracysquib
0 1  

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. Electron Affinity E.A. unc. reference
8.730 0.040 9.400       webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for C(NH2)H2CH2CH2CH3 (1-Butanamine).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C(NH2)H2CH2CH2CH3 (1-Butanamine).
References
squib reference
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)

Got a better number? Please email us at cccbdb@nist.gov

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