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/6-31+G**
6 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.239 | 0.091 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.085 |
Highest value | NH2OH | hydroxylamine | 1.458 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.179 | 1 | 2 |
NO+ | nitric oxide cation | 1.085 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.151 | 2 | 3 |
NOH | Hydroxyimidogen | 1.349 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.200 | 1 | 2 |
NH2OH | hydroxylamine | 1.458 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.310 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.333 | 2 | 3 |
N2O | Nitrous oxide | 1.205 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.212 | 1 | 2 |
1.212 | 1 | 3 | ||
HCNO | fulminic acid | 1.221 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.295 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.152 | 2 | 3 |
CH3NO | nitrosomethane | 1.228 | 2 | 3 |