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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 |
|---|---|---|
| 0.22963 | 0.08272 | 0.06081 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.485 | 2 | 5 | 2010Vog/Alt:153 | |||
| rCC | 1.332 | 6 | 7 | 2010Vog/Alt:153 | |||
| rCO | 1.386 | 1 | 2 | 2010Vog/Alt:153 | |||
| rCO | 1.192 | 2 | 4 | 2010Vog/Alt:153 | |||
| rCH | 1.078 | 5 | 8 | 2010Vog/Alt:153 | assumed | ||
| aCCC | 107.8 | 2 | 6 | 7 | 2010Vog/Alt:153 | ||
| aCCO | 129.2 | 4 | 2 | 6 | 2010Vog/Alt:153 | ||
| aHCC | 129.7 | 6 | 7 | 9 | 2010Vog/Alt:153 | assumed | |
| aCCO | 108.2 | 1 | 2 | 6 | 2010Vog/Alt:153 | ||
| aCOC | 107.9 | 2 | 1 | 3 | 2010Vog/Alt:153 | ||
| aOCO | 122.6 | 1 | 2 | 4 | 2010Vog/Alt:153 | ||
| Bond Type | Count |
|---|---|
| C-C | 2 |
| C=C | 1 |
| H-C | 2 |
| C-O | 2 |
| C=O | 2 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.0000 | 0.0000 | 0.9753 |
| C2 | 0.0000 | 1.1206 | 0.1596 |
| C3 | 0.0000 | -1.1206 | 0.1596 |
| O4 | 0.0000 | 2.2308 | 0.5936 |
| O5 | 0.0000 | -2.2308 | 0.5936 |
| C6 | 0.0000 | 0.6654 | -1.2539 |
| C7 | 0.0000 | -0.6654 | -1.2539 |
| H8 | 0.0000 | 1.3533 | -2.0839 |
| H9 | 0.0000 | -1.3533 | -2.0839 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3860 | 1.3860 | 2.2632 | 2.2632 | 2.3264 | 2.3264 | 3.3451 | 3.3451 | |
| C2 | 1.3860 | 2.2412 | 1.1920 | 3.3794 | 1.4850 | 2.2777 | 2.2556 | 3.3397 | |
| C3 | 1.3860 | 2.2412 | 3.3794 | 1.1920 | 2.2777 | 1.4850 | 3.3397 | 2.2556 | |
| O4 | 2.2632 | 1.1920 | 3.3794 | 4.4616 | 2.4215 | 3.4353 | 2.8176 | 4.4737 | |
| O5 | 2.2632 | 3.3794 | 1.1920 | 4.4616 | 3.4353 | 2.4215 | 4.4737 | 2.8176 | |
| C6 | 2.3264 | 1.4850 | 2.2777 | 2.4215 | 3.4353 | 1.3308 | 1.0780 | 2.1826 | |
| C7 | 2.3264 | 2.2777 | 1.4850 | 3.4353 | 2.4215 | 1.3308 | 2.1826 | 1.0780 | |
| H8 | 3.3451 | 2.2556 | 3.3397 | 2.8176 | 4.4737 | 1.0780 | 2.1826 | 2.7065 | |
| H9 | 3.3451 | 3.3397 | 2.2556 | 4.4737 | 2.8176 | 2.1826 | 1.0780 | 2.7065 |
| squib | reference | DOI |
|---|---|---|
| 2010Vog/Alt:153 | N Vogt, EP Altova, NM Karasev "Equilibrium structure of maleic anhydride from gas-phase electron difraction (GED) and quantum-chemical studies" Journal of Molecular Structure 978 (2010) 153-157 | 10.1016/j.molstruc.2010.02.037 |
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