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

Other names |
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Ethenetetracarbonitrile; Ethene, tetracyano-; Ethylenetetracarbonitrile; Tetracyanoethene; TCNE; 1,1,2,2-Tetracyanoethene; 1,1,2,2-Tetracyanoethylene; Ethylene, tetracyano-; 1,1,2,2-Ethylenetetracarbonitrile; |

INChI |
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InChI=1S/C6N4/c7-1-5(2-8)6(3-9)4-10 |

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 | 256 | |||

Energy 298.15K | 9 | |||

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 | 257 | |||

HOMO-LUMO Energies | 254 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 257 | ||

Internal Coordinates | 257 | |||

Products of moments of inertia | 243 | |||

Rotational Constants | 250 | |||

Point Group | 258 | |||

Vibrations | Vibrational Frequencies | 248 | ||

Vibrational Intensities | 239 | |||

Zero-point energies | 248 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 168 | ||

Dipole | 224 | |||

Quadrupole | 197 | |||

Polarizability | 168 | |||

Other results | Spin | 0 | ||

Number of basis functions | 28 | |||

Diagnostics | 0 | |||

Conformations | 1 |