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/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.01 | 1.02 | 1.02 | 1.03 | 1.03 | 1.04 | 1.04 | 1.05 | 1.05 | 1.06 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.030 | 0.011 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaOH | Calcium monohydroxide | 1.013 |
Highest value | OH | Hydroxyl radical | 1.048 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 1.048 | 1 | 2 |
H2O | Water | 1.026 | 1 | 2 |
1.026 | 1 | 3 | ||
CaOH | Calcium monohydroxide | 1.013 | 2 | 3 |
HOBr | Hypobromous acid | 1.039 | 1 | 2 |
HCCOH | ethynol | 1.027 | 3 | 5 |