Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-31G
7 | |||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 | 0.108 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO2+ | Nitrogen dioxide cation | 1.113 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.474 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.280 | 1 | 2 |
NO | Nitric oxide | 1.144 | 1 | 2 |
HNO | Nitrosyl hydride | 1.199 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.115 | 2 | 3 |
NOH | Hydroxyimidogen | 1.360 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.178 | 1 | 2 |
H2NO | nitroxide | 1.304 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.296 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.422 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.474 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.359 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.187 | 1 | 2 |
1.187 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.113 | 1 | 2 |
1.113 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.153 | 1 | 3 |
BrNO | Nitrosyl bromide | 1.136 | 1 | 3 |
NO3+ | nitrogen trioxide cation | 1.212 | 1 | 2 |
1.212 | 1 | 3 | ||
1.212 | 1 | 4 | ||
BrONO | Bromine nitrite | 1.162 | 3 | 4 |
1.430 | 2 | 3 |