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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)

Other names
α-Chloro-β-butylene; γ-Methallyl chloride; γ-Methylallyl chloride; 1-Chloro-2-butene; 2-Butene, 1-chloro-; 2-Butenyl chloride; Crotyl chloride; alpha-Chloro-beta-butylene; gamma-Methallyl chloride; gamma-Methylallyl chloride; (E)-1-chlorobut-2-ene;

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   397  
Energy 298.15K   10  
Atomization Enthalpy 298.15K x0x
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   397  
HOMO-LUMO Energies HOMO energies   355  
Barriers to Internal Rotation internal rotation x275x
Geometries Cartesians  385  
Internal Coordinates bond lengths bond angles x385x
Products of moments of inertia moments of inertia  377 
Rotational Constants rotational constants  385 
Point Group  399 
Vibrations Vibrational Frequencies vibrations x11040x
Vibrational Intensities  346 
Zero-point energies x368x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   236  
Dipole dipole  301 
Quadrupole quadrupole  260 
Polarizability polarizability  270 
Other results Spin   0  
Number of basis functions   29  
Conformations   1  
2015 06 10 17:36