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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 |
|---|---|---|
| 0.31512 | 0.30843 | 0.15580 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCO | 1.362 | 1 | 2 | 1966Herzberg | |||
| rCC | 1.361 | 2 | 4 | 1966Herzberg | |||
| rCC | 1.431 | 4 | 5 | 1966Herzberg | |||
| rCH | 1.076 | 2 | 6 | 1966Herzberg | |||
| aCOC | 106.6 | 2 | 1 | 3 | 1966Herzberg | ||
| aCCO | 110.7 | 1 | 2 | 4 | 1966Herzberg | ||
| aCCC | 106.1 | 2 | 4 | 5 | 1966Herzberg | ||
| aHCC | 127.9 | 2 | 4 | 8 | 1966Herzberg | ||
| aHCO | 115.9 | 1 | 2 | 6 | 1966Herzberg | ||
| aHCC | 133.4 | 4 | 2 | 6 | 1966Herzberg | by symmetry | |
| aHCC | 126 | 5 | 4 | 8 | 1966Herzberg | by symmetry | |
| Bond Type | Count |
|---|---|
| C-O | 2 |
| C=C | 2 |
| C-C | 1 |
| H-C | 4 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.0000 | 0.0000 | 1.1626 |
| C2 | 0.0000 | 1.0920 | 0.3487 |
| C3 | 0.0000 | -1.0920 | 0.3487 |
| C4 | 0.0000 | 0.7169 | -0.9596 |
| C5 | 0.0000 | -0.7169 | -0.9596 |
| H6 | 0.0000 | 2.0473 | 0.8439 |
| H7 | 0.0000 | -2.0473 | 0.8439 |
| H8 | 0.0000 | 1.3509 | -1.8290 |
| H9 | 0.0000 | -1.3509 | -1.8290 |
| O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3620 | 1.3620 | 2.2401 | 2.2401 | 2.0720 | 2.0720 | 3.2825 | 3.2825 | |
| C2 | 1.3620 | 2.1840 | 1.3610 | 2.2324 | 1.0760 | 3.1781 | 2.1930 | 3.2726 | |
| C3 | 1.3620 | 2.1840 | 2.2324 | 1.3610 | 3.1781 | 1.0760 | 3.2726 | 2.1930 | |
| C4 | 2.2401 | 1.3610 | 2.2324 | 1.4338 | 2.2411 | 3.3005 | 1.0760 | 2.2431 | |
| C5 | 2.2401 | 2.2324 | 1.3610 | 1.4338 | 3.3005 | 2.2411 | 2.2431 | 1.0760 | |
| H6 | 2.0720 | 1.0760 | 3.1781 | 2.2411 | 3.3005 | 4.0946 | 2.7621 | 4.3234 | |
| H7 | 2.0720 | 3.1781 | 1.0760 | 3.3005 | 2.2411 | 4.0946 | 4.3234 | 2.7621 | |
| H8 | 3.2825 | 2.1930 | 3.2726 | 1.0760 | 2.2431 | 2.7621 | 4.3234 | 2.7017 | |
| H9 | 3.2825 | 3.2726 | 2.1930 | 2.2431 | 1.0760 | 4.3234 | 2.7621 | 2.7017 |
| squib | reference | DOI |
|---|---|---|
| 1966Herzberg | Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966 |
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