Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/cc-pVQZ
16 | |||||||||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.243 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.065 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.501 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.150 | 1 | 2 |
NO+ | nitric oxide cation | 1.065 | 1 | 2 |
HNO | Nitrosyl hydride | 1.211 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.125 | 2 | 3 |
NOH | Hydroxyimidogen | 1.328 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.179 | 1 | 2 |
H2NO | nitroxide | 1.273 | 1 | 2 |
NH2OH | hydroxylamine | 1.442 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.296 | 1 | 2 |
NH3O | Ammonia Oxide | 1.368 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.401 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.481 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.314 | 2 | 3 |
N2O | Nitrous oxide | 1.187 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.196 | 1 | 2 |
1.196 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.122 | 1 | 2 |
1.122 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.192 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.136 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.137 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.139 | 1 | 3 |
HCNO | fulminic acid | 1.204 | 1 | 2 |
NH2NO | Nitrosamide | 1.215 | 1 | 2 |
CNOH3 | 1,2-oxaziridine | 1.501 | 2 | 3 |
NO3- | nitrate anion | 1.255 | 1 | 2 |
1.255 | 1 | 3 | ||
1.255 | 1 | 4 | ||
HNO3 | Nitric acid | 1.399 | 1 | 2 |
1.210 | 1 | 3 | ||
1.194 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.221 | 2 | 6 |
1.221 | 2 | 7 | ||
C2H2N2O | Furazan | 1.368 | 1 | 2 |
1.368 | 1 | 3 | ||
N2O4 | Dinitrogen tetroxide | 1.190 | 1 | 3 |
1.190 | 1 | 4 | ||
1.190 | 2 | 5 | ||
1.190 | 2 | 6 |