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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 |
|---|---|---|
| 0.52446 | 0.11208 | 0.10650 |
| Description | Value | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
| rCC | 1.527 | 1 | 4 | 1983Har/Nan:3947 | |||
| rCC | 1.503 | 4 | 5 | 1983Har/Nan:3947 | |||
| rCC | 1.422 | 1 | 2 | 1983Har/Nan:3947 | |||
| rCC | 1.211 | 2 | 6 | 1983Har/Nan:3947 | |||
| rCH | 1.055 | 6 | 7 | 1983Har/Nan:3947 | |||
| rCH | 1.080 | 1 | 3 | 1983Har/Nan:3947 | |||
| aHCH | 114.6 | 8 | 4 | 9 | 1983Har/Nan:3947 | ||
| aHCC | 109.5 | 2 | 1 | 3 | 1983Har/Nan:3947 | ||
| aCCC | 119.3 | 2 | 1 | 4 | 1983Har/Nan:3947 | ||
| Bond Type | Count |
|---|---|
| H-C | 6 |
| C-C | 4 |
| C#C | 1 |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.2523 | 0.0000 | 0.5778 |
| C2 | 1.1078 | 0.0000 | 0.1626 |
| H3 | -0.3254 | 0.0000 | 1.6553 |
| C4 | -1.3015 | 0.7519 | -0.2372 |
| C5 | -1.3015 | -0.7519 | -0.2372 |
| C6 | 2.2669 | 0.0000 | -0.1881 |
| H7 | 3.2764 | 0.0000 | -0.4944 |
| H8 | -2.0662 | 1.2729 | 0.3108 |
| H9 | -0.9672 | 1.2571 | -1.1247 |
| H10 | -2.0662 | -1.2729 | 0.3108 |
| H11 | -0.9672 | -1.2571 | -1.1247 |
| C1 | C2 | H3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4220 | 1.0800 | 1.5266 | 1.5266 | 2.6330 | 3.6880 | 2.2320 | 2.2339 | 2.2320 | 2.2339 | |
| C2 | 1.4220 | 2.0694 | 2.5554 | 2.5554 | 1.2110 | 2.2660 | 3.4229 | 2.7465 | 3.4229 | 2.7465 | |
| H3 | 1.0800 | 2.0694 | 2.2583 | 2.2583 | 3.1809 | 4.1946 | 2.5413 | 3.1179 | 2.5413 | 3.1179 | |
| C4 | 1.5266 | 2.5554 | 2.2583 | 1.5038 | 3.6471 | 4.6464 | 1.0754 | 1.0746 | 2.2326 | 2.2216 | |
| C5 | 1.5266 | 2.5554 | 2.2583 | 1.5038 | 3.6471 | 4.6464 | 2.2326 | 2.2216 | 1.0754 | 1.0746 | |
| C6 | 2.6330 | 1.2110 | 3.1809 | 3.6471 | 3.6471 | 1.0550 | 4.5436 | 3.5941 | 4.5436 | 3.5941 | |
| H7 | 3.6880 | 2.2660 | 4.1946 | 4.6464 | 4.6464 | 1.0550 | 5.5509 | 4.4706 | 5.5509 | 4.4706 | |
| H8 | 2.2320 | 3.4229 | 2.5413 | 1.0754 | 2.2326 | 4.5436 | 5.5509 | 1.8080 | 2.5457 | 3.1096 | |
| H9 | 2.2339 | 2.7465 | 3.1179 | 1.0746 | 2.2216 | 3.5941 | 4.4706 | 1.8080 | 3.1096 | 2.5143 | |
| H10 | 2.2320 | 3.4229 | 2.5413 | 2.2326 | 1.0754 | 4.5436 | 5.5509 | 2.5457 | 3.1096 | 1.8080 | |
| H11 | 2.2339 | 2.7465 | 3.1179 | 2.2216 | 1.0746 | 3.5941 | 4.4706 | 3.1096 | 2.5143 | 1.8080 |
| squib | reference | DOI |
|---|---|---|
| 1983Har/Nan:3947 | Harmony, Nandi, Tietyz, Choe, Getty, Staley, Microwave Structures of Cyanocyclopropane and Cyclopropylacetylene. Effects of Cycloproply |
10.1021/ja00350a034 |
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