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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C6H13N (cyclohexanamine)

Other names
Cyclohexylamine; Aminocyclohexane; Aminohexahydrobenzene; Benzenamine, hexahydro-; Hexahydrobenzenamine Hexahydroaniline; Aniline, hexahydro-; CHA; UN 2357; 1-Aminocyclohexane; 1-Cyclohexylamine; cyclohexanamine;
INChI
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   191  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   191  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles  178 
Products of moments of inertia moments of inertia  163 
Rotational Constants rotational constants  169 
Point Group  192 
Vibrations Vibrational Frequencies vibrations  169 
Vibrational Intensities  169 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   127  
Dipole dipole  127 
Quadrupole quadrupole  127 
Polarizability polarizability  109 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1