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 CH2ClCH2CH2CH3 (Butane, 1-chloro-)

Other names
1-Chlorobutane; Butane, 1-chloro-; Butyl chloride; Chlorure de butyle; NBC wormer; n-Butyl chloride; n-C4H9Cl; NCI-C06155; n-Propylcarbinyl chloride; Sure Shot; UN 1127;

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   203  
Energy 298.15K   163  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  160 
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity x159x
Nuclear Repulsion Energy   194  
HOMO-LUMO Energies HOMO energies   189  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  177  
Internal Coordinates bond lengths bond angles x177x
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  188 
Point Group  189 
Vibrations Vibrational Frequencies vibrations  6768 
Vibrational Intensities  198 
Zero-point energies  188 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole x163x
Quadrupole quadrupole  157 
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36