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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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| 1,2-Difluoroethylene, (Z)-; Ethylene, 1,2-difluoro-(Z)-; Z-1,2-Difluoroethene; (Z)-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 | 267 | |||
| Energy 298.15K | 256 | |||
| Atomization Enthalpy 298.15K | 175 | |||
| Atomization Enthalpy 0K | 175 | |||
Entropy (298.15K) ![]() |
180 | |||
| Entropy at any temperature | 180 | |||
Integrated Heat Capacity ![]() |
180 | |||
Heat Capacity (Cp) ![]() |
180 | |||
| Nuclear Repulsion Energy | 255 | |||
HOMO-LUMO Energies ![]() |
258 | |||
Barriers to Internal Rotation ![]() |
0 | |||
| Geometries | Cartesians | x | 245 | |
Internal Coordinates ![]() |
x | 244 | x | |
Products of moments of inertia ![]() |
x | 254 | x | |
Rotational Constants ![]() |
x | 258 | x | |
| Point Group | 259 | |||
| Vibrations | Vibrational Frequencies ![]() |
253 | ||
| Vibrational Intensities | 265 | |||
| Zero-point energies | 253 | |||
| Vibrational scaling factors | ||||
| Anharmonic frequencies and constants | 1 | |||
| Raman frequencies and intensities | 5 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 170 | ||
Dipole ![]() |
x | 178 | x | |
Quadrupole ![]() |
x | 172 | x | |
Polarizability ![]() |
177 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 8 | |||
| Conformations | 1 | |||