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

Other names |
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2,3-Butadione; 2,3-Butanedione; 2,3-Diketobutane; 2,3-Dioxobutane; Biacetyl; Butadione; Butane-2,3-dione; Butanedione; Diacetyl; Dimethyl diketone; Dimethyl glyoxal; Glyoxal, dimethyl-; UN 2346; |

INChI |
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InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3 |

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 | x | ||

Enthalpy 0K | ||||

Energy 0K | 253 | |||

Energy 298.15K | 19 | |||

Atomization Enthalpy 298.15K | x | 12 | x | |

Atomization Enthalpy 0K | 200 | |||

Entropy (298.15K) | 0 | |||

Entropy at any temperature | 0 | |||

Integrated Heat Capacity | 0 | |||

Heat Capacity (Cp) | 0 | |||

Nuclear Repulsion Energy | 256 | |||

HOMO-LUMO Energies | 250 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 255 | ||

Internal Coordinates | x | 255 | x | |

Products of moments of inertia | 240 | |||

Rotational Constants | 256 | |||

Point Group | 257 | |||

Vibrations | Vibrational Frequencies | x | 263 | x |

Vibrational Intensities | 263 | |||

Zero-point energies | 263 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 169 | ||

Dipole | 168 | |||

Quadrupole | 159 | |||

Polarizability | 169 | |||

Other results | Spin | 0 | ||

Number of basis functions | 7 | |||

Diagnostics | 3 | |||

Conformations | 3 | x |