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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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| A | B | C |
|---|---|---|
| 0.51044 | 0.18596 | 0.14354 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.342 | 3 | 4 | 1976Hellwege(II/7) | |||
| rCC | 1.493 | 2 | 3 | 1976Hellwege(II/7) | closest to = | ||
| rCC | 1.536 | 1 | 2 | 1976Hellwege(II/7) | farthest from = | ||
| rCH | 1.090 | 3 | 5 | 1976Hellwege(II/7) | !assumed for vinyl | ||
| rCH | 1.095 | 1 | 6 | 1976Hellwege(II/7) | !assumed for ethyl | ||
| aCCC | 125.4 | 2 | 3 | 4 | 1976Hellwege(II/7) | ||
| aCCC | 112.1 | 1 | 2 | 3 | 1976Hellwege(II/7) | ||
| aHCC | 117.1 | 2 | 3 | 5 | 1976Hellwege(II/7) | middle C has = | |
| aHCC | 110.3 | 2 | 1 | 6 | 1976Hellwege(II/7) | from end | |
| aHCH | 105.7 | 9 | 2 | 10 | 1976Hellwege(II/7) | ||
| dCCCC | 119.9 | 1 | 2 | 3 | 4 | 1976Hellwege(II/7) | |
| Bond Type | Count |
|---|---|
| H-C | 8 |
| C-C | 2 |
| C=C | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|
| squib | reference | DOI |
|---|---|---|
| 1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. | |
| NISThydrocarbon | NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html) | 10.18434/T4PC70 |
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