Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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G3
30 | |||||||||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.00 | 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 |
---|---|
1.227 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.041 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.458 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.248 | 1 | 2 |
NO | Nitric oxide | 1.128 | 1 | 2 |
NO+ | nitric oxide cation | 1.041 | 1 | 2 |
HNO | Nitrosyl hydride | 1.175 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.108 | 2 | 3 |
NOH | Hydroxyimidogen | 1.319 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.161 | 1 | 2 |
H2NO | nitroxide | 1.263 | 1 | 2 |
NH2OH | hydroxylamine | 1.404 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.274 | 1 | 2 |
NH3O | Ammonia Oxide | 1.368 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.374 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.454 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.294 | 2 | 3 |
N2O | Nitrous oxide | 1.179 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.164 | 1 | 2 |
1.164 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.091 | 1 | 2 |
1.091 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.173 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.128 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.116 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.110 | 1 | 3 |
HCNO | fulminic acid | 1.203 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.269 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.126 | 2 | 3 |
NH2NO | Nitrosamide | 1.183 | 1 | 2 |
CH2NOH | formaldoxime | 1.369 | 2 | 3 |
CH3NO | nitrosomethane | 1.177 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.458 | 2 | 3 |
NO3- | nitrate anion | 1.226 | 1 | 2 |
1.226 | 1 | 3 | ||
1.226 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.334 | 1 | 2 |
1.175 | 1 | 3 | ||
1.175 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.111 | 1 | 2 |
1.273 | 1 | 3 | ||
1.273 | 1 | 4 | ||
ONNO | NO dimer | 1.155 | 1 | 3 |
1.155 | 2 | 4 | ||
FNO2 | Nitryl fluoride | 1.163 | 1 | 3 |
1.163 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.135 | 3 | 4 |
1.378 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.139 | 3 | 4 |
1.368 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.145 | 3 | 4 |
1.380 | 2 | 3 | ||
HNO3 | Nitric acid | 1.334 | 1 | 2 |
1.188 | 1 | 3 | ||
1.173 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.144 | 1 | 2 |
1.278 | 1 | 3 | ||
1.278 | 1 | 4 | ||
NH2NO2 | nitramide | 1.190 | 2 | 3 |
1.190 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.192 | 2 | 6 |
1.192 | 2 | 7 | ||
ONONO | Nitrosyl nitrite | 1.135 | 2 | 4 |
1.135 | 3 | 5 | ||
1.416 | 1 | 2 | ||
1.416 | 1 | 3 | ||
ClONO2 | Chlorine nitrate | 1.172 | 3 | 4 |
1.172 | 3 | 5 | ||
1.372 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.174 | 3 | 4 |
1.176 | 3 | 5 | ||
1.359 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.371 | 1 | 2 |
1.173 | 1 | 4 | ||
1.175 | 1 | 5 | ||
C2H2N2O | Furazan | 1.332 | 1 | 2 |
1.332 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.360 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.166 | 1 | 3 |
1.166 | 1 | 4 | ||
1.166 | 2 | 5 | ||
1.166 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.328 | 1 | 2 |
1.178 | 1 | 3 | ||
1.187 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.153 | 5 | 6 |
1.338 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.181 | 7 | 8 |