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

Other names |
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2,4-Pentanedione; Acetoacetone; Diacetylmethane; Pentane-2,4-dione; 2-Propanone, acetyl-; 2,4-Dioxopentane; 2,4-Pentadione; Acetone, acetyl-; ACAC; Pentanedione; Pentanedione-2,4; Acetyl 2-propanone; UN 2310; pentan-2,4-dione; 2,4-Pentandione; |

INChI |
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InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 |

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 | 205 | |||

Energy 298.15K | 10 | |||

Atomization Enthalpy 298.15K | 0 | |||

Atomization Enthalpy 0K | 0 | |||

Entropy (298.15K) | 0 | |||

Entropy at any temperature | 0 | |||

Integrated Heat Capacity | 0 | |||

Heat Capacity (Cp) | 0 | |||

Nuclear Repulsion Energy | 201 | |||

HOMO-LUMO Energies | 197 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 197 | ||

Internal Coordinates | 197 | |||

Products of moments of inertia | 190 | |||

Rotational Constants | 197 | |||

Point Group | 202 | |||

Vibrations | Vibrational Frequencies | 196 | ||

Vibrational Intensities | 196 | |||

Zero-point energies | 196 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 128 | ||

Dipole | 127 | |||

Quadrupole | 125 | |||

Polarizability | 129 | |||

Other results | Spin | 0 | ||

Number of basis functions | 28 | |||

Diagnostics | 0 | |||

Conformations | 1 |