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

Other names |
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1,4-Butanedinitrile; 1,2-Dicyanoethane; Butanedinitrile; Deprelin; Dician; Dinile; Disuxyl; Ethane, 1,2-dicyano-; Ethylene cyanide; Ethylene dicyanide; Evanex; NCCH2CH2CN; s-Dicyanoethane; Succinic acid dinitrile; Succinic acid nitrile; Succinic dinitrile; Succinil; Succinodinitrile; Succinonitrile; Sukcinonitril; Suxil; sym-Dicyanoethane; USAF a-9442; |

INChI |
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InChI=1/C4H4N2/c5-3-1-2-4-6/h1-2H2 |

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 | 209 | |||

Energy 298.15K | 181 | |||

Atomization Enthalpy 298.15K | x | 174 | x | |

Atomization Enthalpy 0K | 176 | |||

Entropy (298.15K) | 163 | |||

Entropy at any temperature | 163 | |||

Integrated Heat Capacity | 163 | |||

Heat Capacity (Cp) | 163 | |||

Nuclear Repulsion Energy | 193 | |||

HOMO-LUMO Energies | 183 | |||

Barriers to Internal Rotation | 13 | |||

Geometries | Cartesians | x | 163 | |

Internal Coordinates | x | 163 | x | |

Products of moments of inertia | 184 | |||

Rotational Constants | 189 | |||

Point Group | 190 | |||

Vibrations | Vibrational Frequencies | x | 184 | x |

Vibrational Intensities | 183 | |||

Zero-point energies | 184 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 157 | ||

Dipole | 159 | |||

Quadrupole | 154 | |||

Polarizability | 141 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |