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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH2CHCH2CH3 (1-Butene)

Other names
α-Butene; α-Butylene; 1-Butene; 1-Butylene; 1-C4H8; But-1-ene; Butene-1; Ethylethylene; butene; alpha-Butene; alpha-Butylene;
INChI
InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   235  
Energy 298.15K   11  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   232  
HOMO-LUMO Energies HOMO energies   229  
Barriers to Internal Rotation internal rotation  10 
Geometries Cartesians  227  
Internal Coordinates bond lengths bond angles x227x
Products of moments of inertia moments of inertia x218x
Rotational Constants rotational constants x226x
Point Group  233 
Vibrations Vibrational Frequencies vibrations x234x
Vibrational Intensities  231 
Zero-point energies x234x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   139  
Dipole dipole x144x
Quadrupole quadrupole  142 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1