Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/Sadlej_pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.02 | 1.02 | 1.02 | 1.02 | 1.02 | 1.02 | 1.02 | 1.02 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.020 | 0.001 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3NHCH3 | Dimethylamine | 1.018 |
Highest value | NH3 | Ammonia | 1.021 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH3 | Ammonia | 1.021 | 1 | 2 |
1.021 | 1 | 3 | ||
1.021 | 1 | 4 | ||
CH3NH2 | methyl amine | 1.019 | 2 | 6 |
1.019 | 2 | 7 | ||
CH3NHCH3 | Dimethylamine | 1.018 | 1 | 2 |