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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   175  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   151  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles x143x
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  167 
Vibrations Vibrational Frequencies vibrations  162 
Vibrational Intensities  161 
Zero-point energies  162 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  145 
Quadrupole quadrupole  140 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1