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(TQ)=FULL/cc-pVQZ
7 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.01 | 1.02 | 1.02 | 1.03 | 1.03 | 1.04 | 1.04 | 1.05 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.023 | 0.009 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH3 | Ammonia | 1.010 |
Highest value | N2H2+ | trans-diazene cation | 1.036 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2 | Amino radical | 1.023 | 1 | 2 |
1.023 | 1 | 3 | ||
NH3- | Ammonia anion | 1.034 | 1 | 2 |
1.034 | 1 | 3 | ||
1.034 | 1 | 4 | ||
NH3 | Ammonia | 1.010 | 1 | 2 |
1.010 | 1 | 3 | ||
1.010 | 1 | 4 | ||
NH3+ | ammonia cation | 1.019 | 1 | 2 |
1.019 | 1 | 3 | ||
1.019 | 1 | 4 | ||
NH4+ | ammonium cation | 1.020 | 1 | 2 |
1.020 | 1 | 3 | ||
1.020 | 1 | 4 | ||
1.020 | 1 | 5 | ||
HNC+ | hydrogen isocyanide cation | 1.016 | 2 | 3 |
NNH+ | Dinitrogen monohydride cation | 1.032 | 2 | 3 |
N2H2+ | trans-diazene cation | 1.036 | 1 | 3 |
1.036 | 2 | 4 |