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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
CID/6-31+G**
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| 1.06 | 1.07 | 1.07 | 1.08 | 1.08 | 1.09 | 1.09 | 1.10 | 1.10 | 1.11 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.082 | 0.006 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | C2H2 | Acetylene | 1.061 |
| Highest value | H2CO | Formaldehyde | 1.095 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CH4 | Methane | 1.086 | 1 | 2 |
| 1.086 | 1 | 3 | ||
| 1.086 | 1 | 4 | ||
| 1.086 | 1 | 5 | ||
| C2H2 | Acetylene | 1.061 | 1 | 3 |
| 1.061 | 2 | 4 | ||
| H2CO | Formaldehyde | 1.095 | 2 | 3 |
| 1.095 | 2 | 4 | ||
| C2H4 | Ethylene | 1.079 | 1 | 3 |
| 1.079 | 1 | 4 | ||
| 1.079 | 2 | 5 | ||
| 1.079 | 2 | 6 | ||
| C2H6 | Ethane | 1.087 | 1 | 3 |
| 1.087 | 1 | 4 | ||
| 1.087 | 1 | 5 | ||
| 1.087 | 2 | 6 | ||
| 1.087 | 2 | 7 | ||
| 1.087 | 2 | 8 | ||
| CH3CO | Acetyl radical | 1.086 | 1 | 4 |
| 1.084 | 1 | 5 | ||
| 1.084 | 1 | 6 | ||
| C3H5 | Allyl radical | 1.081 | 1 | 2 |
| 1.076 | 3 | 5 | ||
| 1.078 | 3 | 7 | ||
| 1.078 | 4 | 8 | ||
| 1.076 | 4 | 6 | ||
| C3H6 | Cyclopropane | 1.077 | 1 | 4 |
| 1.077 | 1 | 7 | ||
| 1.077 | 2 | 8 | ||
| 1.077 | 2 | 5 | ||
| 1.077 | 3 | 6 | ||
| 1.077 | 3 | 9 | ||
| CH2CHCH3 | Propene | 1.086 | 1 | 7 |
| 1.088 | 1 | 8 | ||
| 1.088 | 1 | 9 | ||
| 1.082 | 2 | 6 | ||
| 1.079 | 3 | 4 | ||
| 1.077 | 3 | 5 | ||
| CH3CH2NH2 | Ethylamine | 1.087 | 2 | 7 |
| 1.087 | 2 | 8 | ||
| 1.087 | 3 | 4 | ||
| 1.087 | 3 | 5 | ||
| 1.087 | 3 | 6 | ||
| C5H8 | Bicyclo[2.1.0]pentane | 1.075 | 1 | 6 |
| 1.075 | 2 | 7 | ||
| 1.084 | 3 | 10 | ||
| 1.086 | 3 | 8 | ||
| 1.086 | 4 | 9 | ||
| 1.084 | 4 | 11 | ||
| 1.080 | 5 | 12 | ||
| 1.077 | 5 | 13 | ||
| C4H4N2 | Pyrazine | 1.076 | 3 | 7 |
| 1.076 | 4 | 8 | ||
| 1.076 | 5 | 9 | ||
| 1.076 | 6 | 10 |