Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/6-31+G**
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.354 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C4H4N2 | Pyrazine | 1.328 |
Highest value | CH3CH2NH2 | Ethylamine | 1.459 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3CH2NH2 | Ethylamine | 1.459 | 1 | 2 |
C4H4N2 | Pyrazine | 1.328 | 1 | 3 |
1.328 | 1 | 4 | ||
1.328 | 2 | 5 | ||
1.328 | 2 | 6 |