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 C7H16 (3-methylhexane)

Other names
Hexane, 3-methyl-; 2-Ethylpentane; 3-methylhexane;

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   159  
Energy 298.15K   12  
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   159  
HOMO-LUMO Energies HOMO energies   160  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  160 
Products of moments of inertia moments of inertia  151 
Rotational Constants rotational constants  160 
Point Group  161 
Vibrations Vibrational Frequencies vibrations  10458 
Vibrational Intensities  168 
Zero-point energies  166 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   129  
Dipole dipole  132 
Quadrupole quadrupole  127 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   5  
Conformations   2 x
2015 06 10 17:36