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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Other names |
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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 | |
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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 |