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 C4H10O2 (1,4-Butanediol)

Other names
1,4-BD; 1,4-Butanediol; 1,4-Butylene glycol; 1,4-Dihydroxybutane; 1,4-Tetramethylene glycol; Butane-1,4-diol; Butanediol; Diol 14B; Sucol B; Tetramethylene 1,4-diol; Tetramethylene glycol;

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   218  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   206  
HOMO-LUMO Energies HOMO energies   202  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  180  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  198 
Rotational Constants rotational constants  204 
Point Group  204 
Vibrations Vibrational Frequencies vibrations  8442 
Vibrational Intensities  208 
Zero-point energies  201 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   171  
Dipole dipole  175 
Quadrupole quadrupole  171 
Polarizability polarizability  159 
Other results Spin   0  
Number of basis functions   7  
Conformations   2 x
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