National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   195  
Energy 298.15K   161  
Atomization Enthalpy 298.15K x156x
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  150 
Entropy at any temperature   150  
Integrated Heat Capacity integrated heat capacity  150 
Heat Capacity (Cp) Heat capacity  150 
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  161  
Internal Coordinates bond lengths bond angles x161x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  183 
Point Group  186 
Vibrations Vibrational Frequencies vibrations  8592 
Vibrational Intensities  185 
Zero-point energies  179 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  160 
Quadrupole quadrupole  153 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36