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(T)=FULL/cc-pVTZ
16 | |||||||||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||||||||
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8 | |||||||||||||||||||||||||||||||||||||
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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 |
---|---|
1.256 | 0.114 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.067 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.500 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.155 | 1 | 2 |
NO+ | nitric oxide cation | 1.067 | 1 | 2 |
HNO | Nitrosyl hydride | 1.211 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.129 | 2 | 3 |
NOH | Hydroxyimidogen | 1.330 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.182 | 1 | 2 |
NH2OH | hydroxylamine | 1.443 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.296 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.401 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.482 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.314 | 2 | 3 |
N2O | Nitrous oxide | 1.187 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.197 | 1 | 2 |
1.197 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.124 | 1 | 2 |
1.124 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.139 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.140 | 2 | 3 |
HCNO | fulminic acid | 1.199 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.272 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.137 | 2 | 3 |
NH2NO | Nitrosamide | 1.214 | 1 | 2 |
CH2NOH | formaldoxime | 1.400 | 2 | 3 |
CH3NO | nitrosomethane | 1.210 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.500 | 2 | 3 |
NO3- | nitrate anion | 1.255 | 1 | 2 |
1.255 | 1 | 3 | ||
1.255 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.181 | 1 | 3 |
1.181 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.160 | 3 | 4 |
1.451 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.163 | 3 | 4 |
1.446 | 2 | 3 | ||
NH2NO2 | nitramide | 1.215 | 2 | 3 |
1.215 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.221 | 2 | 6 |
1.221 | 2 | 7 | ||
CH3CHNOH | Acetaldoxime | 1.408 | 3 | 4 |
BrONO2 | Bromine nitrate | 1.193 | 3 | 4 |
1.193 | 3 | 5 | ||
1.472 | 2 | 3 | ||
C2H2N2O | Furazan | 1.370 | 1 | 2 |
1.370 | 1 | 3 |