Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.719 | 0.125 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CCl+ | carbon monochloride cation | 1.540 |
Highest value | CCl3- | Trichloromethyl anion | 1.858 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CCl+ | carbon monochloride cation | 1.540 | 1 | 2 |
CCl3- | Trichloromethyl anion | 1.858 | 1 | 2 |
1.858 | 1 | 3 | ||
1.858 | 1 | 4 | ||
CCl3+ | Trichloromethyl cation | 1.639 | 1 | 2 |
1.639 | 1 | 3 | ||
1.639 | 1 | 4 |