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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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1,2-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 | |
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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 |