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

Other names |
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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 |
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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 | x | ||

Enthalpy 0K | ||||

Energy 0K | 189 | |||

Energy 298.15K | 165 | |||

Atomization Enthalpy 298.15K | x | 159 | x | |

Atomization Enthalpy 0K | 159 | |||

Entropy (298.15K) | 151 | |||

Entropy at any temperature | 151 | |||

Integrated Heat Capacity | 151 | |||

Heat Capacity (Cp) | x | 151 | x | |

Nuclear Repulsion Energy | 184 | |||

HOMO-LUMO Energies | 177 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 156 | ||

Internal Coordinates | 156 | |||

Products of moments of inertia | 174 | |||

Rotational Constants | x | 180 | x | |

Point Group | 180 | |||

Vibrations | Vibrational Frequencies | 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 | 156 | |||

Quadrupole | 151 | |||

Polarizability | 137 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 3 | |||

Conformations | 1 |