Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/LANL2DZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
0.97 | 0.98 | 0.98 | 0.99 | 0.99 | 1.00 | 1.00 | 1.01 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.979 | 0.009 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2O | Water | 0.971 |
Highest value | OH | Hydroxyl radical | 0.996 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.996 | 1 | 2 |
H2O | Water | 0.971 | 1 | 2 |
0.971 | 1 | 3 | ||
D2O | Deuterium oxide | 0.973 | 1 | 2 |
0.973 | 1 | 3 | ||
DOCl | Hypochlorous acid-d | 0.989 | 1 | 2 |
C4H10O | 1-Propanol, 2-methyl- | 0.976 | 5 | 15 |