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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-Difluoroethene; 1,1-Difluoroethylene; Ethene, 1,1-difluoro-; Ethylene, 1,1-difluoro-; Genetron 1132a; Halocarbon 1132A; Vinylidene difluoride; Vinylidene fluoride; VDF; |
| INChI |
|---|
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InChI=1S/C2H2F2/c1-2(3)4/h1H2 |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
x | |||
| Energy 0K | 302 | |||
| Energy 298.15K | 295 | |||
| Atomization Enthalpy 298.15K | x | 200 | x | |
| Atomization Enthalpy 0K | x | 199 | x | |
Entropy (298.15K) ![]() |
x | 171 | x | |
| Entropy at any temperature | 171 | |||
Integrated Heat Capacity ![]() |
x | 171 | x | |
Heat Capacity (Cp) ![]() |
x | 171 | x | |
| Nuclear Repulsion Energy | 256 | |||
HOMO-LUMO Energies ![]() |
256 | |||
Barriers to Internal Rotation ![]() |
0 | |||
| Geometries | Cartesians | x | 229 | |
Internal Coordinates ![]() |
x | 229 | x | |
Products of moments of inertia ![]() |
x | 248 | x | |
Rotational Constants ![]() |
x | 253 | x | |
| Point Group | 254 | |||
| Vibrations | Vibrational Frequencies ![]() |
fun. | 250 | x |
| Vibrational Intensities | x | 271 | x | |
| Zero-point energies | x | 250 | x | |
| Vibrational scaling factors | x | |||
| Anharmonic frequencies and constants | 1 | |||
| Raman frequencies and intensities | 5 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 194 | ||
Dipole ![]() |
x | 218 | x | |
Quadrupole ![]() |
x | 200 | x | |
Polarizability ![]() |
183 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 5 | |||
| Conformations | 1 | |||