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)/6-311G**
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.291 | 0.102 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH2CN | cyanamide | 1.170 |
Highest value | CH3NC | methyl isocyanide | 1.432 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2NN | diazomethane | 1.308 | 1 | 2 |
NH2CN | cyanamide | 1.170 | 1 | 2 |
1.363 | 1 | 3 | ||
CH3NC | methyl isocyanide | 1.432 | 1 | 2 |
1.183 | 2 | 3 |