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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > All data for one species | |
| Other names |
|---|
| 1,1,2,2-Tetrafluoroethylene; Ethene, tetrafluoro-; Ethylene, tetrafluoro-; Fluoroplast 4; Perfluoroethene; Perfluoroethylene; Tetrafluorethylene; Tetrafluoroethene; Ethane, tetrafluoro-; Tetrafluoroethylene, inhibited; TFE; |
| INChI |
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InChI=1S/C2F4/c3-1(4)2(5)6 |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
x | |||
| Energy 0K | 239 | |||
| Energy 298.15K | 231 | |||
| Atomization Enthalpy 298.15K | x | 173 | x | |
| Atomization Enthalpy 0K | x | 172 | x | |
Entropy (298.15K) ![]() |
x | 159 | x | |
| Entropy at any temperature | 159 | |||
Integrated Heat Capacity ![]() |
x | 159 | x | |
Heat Capacity (Cp) ![]() |
x | 159 | x | |
| Nuclear Repulsion Energy | 211 | |||
HOMO-LUMO Energies ![]() |
209 | |||
Barriers to Internal Rotation ![]() |
225 | |||
| Geometries | Cartesians | x | 185 | |
Internal Coordinates ![]() |
x | 184 | x | |
Products of moments of inertia ![]() |
207 | |||
Rotational Constants ![]() |
212 | |||
| Point Group | 213 | |||
| Vibrations | Vibrational Frequencies ![]() |
fun. | 209 | x |
| Vibrational Intensities | 221 | |||
| Zero-point energies | x | 209 | x | |
| Vibrational scaling factors | x | |||
| Anharmonic frequencies and constants | 1 | |||
| Raman frequencies and intensities | 5 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 175 | ||
Dipole ![]() |
x | 185 | x | |
Quadrupole ![]() |
178 | |||
Polarizability ![]() |
167 | |||
| Other results | Spin | 2 | ||
| Number of basis functions | 6 | |||
| Conformations | 1 | |||