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

All data (experiment and calculated) in the CCCBDB for C5H12O (Butane, 1-methoxy-)

Other names
1-Methoxybutane; α-Methoxybutane; Butane, 1-methoxy-; Butyl methyl ether; Ether, butyl methyl; Methyl butyl ether; Methyl n-butyl ether; n-Butyl methyl ether; n-C4H9OCH3; UN 2350; ether; alpha-Methoxybutane;
INChI
InChI=1/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   189  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   167  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles x156x
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  178 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  174 
Vibrational Intensities  173 
Zero-point energies  174 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  153 
Quadrupole quadrupole  146 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1