Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/6-311G**
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1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.255 | 0.090 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO | Carbon monoxide | 1.122 |
Highest value | C5H12O | 3-Pentanol | 1.413 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.122 | 1 | 2 |
H2CO | Formaldehyde | 1.195 | 1 | 2 |
CO2 | Carbon dioxide | 1.150 | 1 | 2 |
1.150 | 1 | 3 | ||
C3H4O | allenol | 1.362 | 1 | 4 |
CaCO3 | Calcium Carbonate | 1.196 | 1 | 2 |
1.339 | 1 | 4 | ||
1.339 | 1 | 5 | ||
CH3CH(NH2)COOH | Alanine | 1.325 | 4 | 5 |
1.187 | 4 | 6 | ||
NH2CH2CH2COOH | β–alanine | 1.328 | 4 | 5 |
1.188 | 4 | 6 | ||
CH3NHCH2COOH | Sarcosine | 1.327 | 4 | 5 |
1.186 | 4 | 6 | ||
C5H12O | 3-Pentanol | 1.413 | 1 | 6 |
C6H5COOH | benzoic acid | 1.191 | 7 | 8 |
1.334 | 7 | 9 |