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)/cc-pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.187 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.067 |
Highest value | NOH | Hydroxyimidogen | 1.335 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.160 | 1 | 2 |
NO+ | nitric oxide cation | 1.067 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.134 | 2 | 3 |
NOH | Hydroxyimidogen | 1.335 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.184 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.299 | 1 | 2 |
N2O | Nitrous oxide | 1.188 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.197 | 1 | 2 |
1.197 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.121 | 1 | 2 |
1.121 | 1 | 3 | ||
HCNO | fulminic acid | 1.201 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.280 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.135 | 2 | 3 |