Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/3-21G*
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.284 | 0.108 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO | Carbon monoxide | 1.187 |
Highest value | CH3CHOHCH3 | Isopropyl alcohol | 1.482 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.187 | 1 | 2 |
H2CO | Formaldehyde | 1.253 | 1 | 2 |
CO2 | Carbon dioxide | 1.212 | 1 | 2 |
1.212 | 1 | 3 | ||
CH3CO | Acetyl radical | 1.210 | 2 | 3 |
CH3CH2OH | Ethanol | 1.479 | 2 | 3 |
CH3CHOHCH3 | Isopropyl alcohol | 1.482 | 1 | 4 |
C2H4N2O2 | Oxalamide | 1.263 | 1 | 3 |
1.263 | 2 | 4 |