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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 |
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| Ethylene, 1,2-difluoro-, (E)-; E-1,2-Difluoroethene; 1,2-Difluoroethylene, (E)-; (E)-1,2-difluoroethene; |
| INChI |
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InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1+ |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
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Enthalpy 0K ![]() |
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| Energy 0K | 255 | |||
| Energy 298.15K | 242 | |||
| Atomization Enthalpy 298.15K | 18 | |||
| Atomization Enthalpy 0K | 22 | |||
Entropy (298.15K) ![]() |
188 | |||
| Entropy at any temperature | 188 | |||
Integrated Heat Capacity ![]() |
188 | |||
Heat Capacity (Cp) ![]() |
188 | |||
| Nuclear Repulsion Energy | 258 | |||
HOMO-LUMO Energies ![]() |
260 | |||
Barriers to Internal Rotation ![]() |
0 | |||
| Geometries | Cartesians | x | 248 | |
Internal Coordinates ![]() |
x | 247 | x | |
Products of moments of inertia ![]() |
251 | |||
Rotational Constants ![]() |
260 | |||
| Point Group | 262 | |||
| Vibrations | Vibrational Frequencies ![]() |
255 | ||
| Vibrational Intensities | 257 | |||
| Zero-point energies | 255 | |||
| Vibrational scaling factors | ||||
| Anharmonic frequencies and constants | 1 | |||
| Raman frequencies and intensities | 5 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 169 | ||
Dipole ![]() |
172 | |||
Quadrupole ![]() |
167 | |||
Polarizability ![]() |
200 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 27 | |||
| Conformations | 1 | |||