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

All data (experiment and calculated) in the CCCBDB for C6H10 (1-Butyne, 3,3-dimethyl-)

Other names
1-Butyne, 3,3-dimethyl-; 3,3,3-Trimethylpropyne; 3,3-Dimethyl-1-Butyne; 3,3-Dimethylbutyne; 3,3-Dimethylbutyne-1; t-Butylacetylene; tert-Butylacetylene; 3,3-dimethylbut-1-yne;
INChI
InChI=1/C6H10/c1-5-6(2,3)4/h1H,2-4H3

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      
Energy 0K   189  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  159 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity x151x
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   177  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  156 
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants x180x
Point Group  180 
Vibrations Vibrational Frequencies vibrations  177 
Vibrational Intensities  176 
Zero-point energies  177 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  156 
Quadrupole quadrupole  151 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1