![]() |
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-Ethoxyethene; 1-Ethoxyethylene; Ethene, ethoxy-; Ether, ethyl vinyl; Ether, ethyl vinyl (inhibited); Ether, vinyl ethyl; Ethoxyethene; Ethoxyethylene; Ethyl ethenyl ether; Ethyl vinyl ether; Ethyloxyethene; EVE; ether; Vinyl ethyl ether, inhibited; Vinamar; Vinyl Ethyl ether; |
INChI |
---|
InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3 |
Property | Experiment | Calculated | Comparison | |
---|---|---|---|---|
Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
||||
Energy 0K | 224 | |||
Energy 298.15K | 212 | |||
Atomization Enthalpy 298.15K | x | 159 | x | |
Atomization Enthalpy 0K | 165 | |||
Entropy (298.15K) ![]() |
154 | |||
Entropy at any temperature | 154 | |||
Integrated Heat Capacity ![]() |
154 | |||
Heat Capacity (Cp) ![]() |
154 | |||
Nuclear Repulsion Energy | 210 | |||
HOMO-LUMO Energies ![]() |
210 | |||
Barriers to Internal Rotation ![]() |
0 | |||
Geometries | Cartesians | 188 | ||
Internal Coordinates ![]() ![]() |
187 | |||
Products of moments of inertia ![]() |
204 | |||
Rotational Constants ![]() |
208 | |||
Point Group | 209 | |||
Vibrations | Vibrational Frequencies ![]() |
207 | ||
Vibrational Intensities | 217 | |||
Zero-point energies | 207 | |||
Vibrational scaling factors | ||||
Anharmonic frequencies and constants | 1 | |||
Raman frequencies and intensities | 0 | |||
Electronic States | Electronic states | x | 0 | |
Electrostatics | Atom charges | 177 | ||
Dipole ![]() |
182 | |||
Quadrupole ![]() |
176 | |||
Polarizability ![]() |
163 | |||
Other results | Spin | 0 | ||
Number of basis functions | 6 | |||
Conformations | 1 |