Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/3-21G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.03 | 1.03 | 1.03 | 1.03 | 1.03 | 1.04 | 1.04 | 1.04 | 1.04 | 1.04 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.032 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH3 | Ammonia | 1.026 |
Highest value | NH2Cl | chloramine | 1.040 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH3 | Ammonia | 1.026 | 1 | 2 |
1.026 | 1 | 3 | ||
1.026 | 1 | 4 | ||
NH2Cl | chloramine | 1.040 | 1 | 3 |
1.040 | 1 | 4 |