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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   173  
Energy 298.15K   163  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  159 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity x151x
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   160  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  141  
Internal Coordinates bond lengths bond angles  141 
Products of moments of inertia moments of inertia  160 
Rotational Constants rotational constants x164x
Point Group  164 
Vibrations Vibrational Frequencies vibrations  163 
Vibrational Intensities  162 
Zero-point energies  163 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  147 
Quadrupole quadrupole  144 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1