Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/TZVP
50 | ||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.226 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.027 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.448 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.244 | 1 | 2 |
NO | Nitric oxide | 1.117 | 1 | 2 |
NO+ | nitric oxide cation | 1.027 | 1 | 2 |
HNO- | Nitrosyl hydride anion | 1.300 | 2 | 3 |
HNO | Nitrosyl hydride | 1.167 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.094 | 2 | 3 |
NOH | Hydroxyimidogen | 1.314 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.153 | 1 | 2 |
H2NO | nitroxide | 1.269 | 1 | 2 |
NH2OH | hydroxylamine | 1.400 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.272 | 1 | 2 |
NH3O | Ammonia Oxide | 1.376 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.372 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.448 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.294 | 2 | 3 |
N2O | Nitrous oxide | 1.171 | 2 | 3 |
N2O+ | Nitrous oxide cation | 1.233 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.221 | 1 | 2 |
1.221 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.156 | 1 | 2 |
1.156 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.080 | 1 | 2 |
1.080 | 1 | 3 | ||
CNO- | fulminate | 1.269 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.167 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.114 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.099 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.093 | 1 | 3 |
HCNO | fulminic acid | 1.194 | 1 | 2 |
HNO2 | Nitrous acid | 1.142 | 3 | 4 |
1.348 | 2 | 3 | ||
HNO2+ | nitrous acid cation | 1.122 | 3 | 4 |
1.260 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.268 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.103 | 2 | 3 |
NH2NO | Nitrosamide | 1.177 | 1 | 2 |
CH2NOH | formaldoxime | 1.368 | 2 | 3 |
CH3NO | nitrosomethane | 1.168 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.439 | 2 | 3 |
NO3- | nitrate anion | 1.223 | 1 | 2 |
1.223 | 1 | 3 | ||
1.223 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.341 | 1 | 2 |
1.168 | 1 | 3 | ||
1.168 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.101 | 1 | 2 |
1.271 | 1 | 3 | ||
1.271 | 1 | 4 | ||
ONNO | NO dimer | 1.143 | 1 | 3 |
1.143 | 2 | 4 | ||
FNO2 | Nitryl fluoride | 1.155 | 1 | 3 |
1.155 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.130 | 3 | 4 |
1.377 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.165 | 2 | 3 |
1.165 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.133 | 3 | 4 |
1.365 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.133 | 3 | 4 |
1.384 | 2 | 3 | ||
HNO3 | Nitric acid | 1.339 | 1 | 2 |
1.182 | 1 | 3 | ||
1.165 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.134 | 1 | 2 |
1.280 | 1 | 3 | ||
1.280 | 1 | 4 | ||
NH2NO2 | nitramide | 1.185 | 2 | 3 |
1.185 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.186 | 2 | 6 |
1.186 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.153 | 6 | 7 |
1.326 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.174 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.375 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.116 | 1 | 3 |
1.169 | 2 | 4 | ||
1.170 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.134 | 2 | 4 |
1.134 | 3 | 5 | ||
1.382 | 1 | 2 | ||
1.382 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.396 | 1 | 2 |
1.158 | 1 | 3 | ||
1.163 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.163 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.166 | 3 | 4 |
1.165 | 3 | 5 | ||
1.379 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.167 | 3 | 4 |
1.170 | 3 | 5 | ||
1.365 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.380 | 1 | 2 |
1.165 | 1 | 4 | ||
1.168 | 1 | 5 | ||
C2H2N2O | Furazan | 1.331 | 1 | 2 |
1.331 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.360 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.181 | 1 | 2 |
1.170 | 1 | 3 | ||
1.335 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.157 | 1 | 3 |
1.157 | 1 | 4 | ||
1.157 | 2 | 5 | ||
1.157 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.333 | 1 | 2 |
1.171 | 1 | 3 | ||
1.182 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.324 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.324 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.318 | 1 | 11 |
1.323 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.256 | 1 | 3 |
1.256 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.296 | 11 | 13 |
1.157 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.147 | 5 | 6 |
1.336 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.381 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.157 | 2 | 4 |
1.160 | 3 | 5 | ||
1.166 | 2 | 6 | ||
1.160 | 3 | 7 | ||
1.389 | 1 | 2 | ||
1.415 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.172 | 7 | 8 |
C6H5NO2 | Nitrobenzene | 1.190 | 7 | 8 |
1.190 | 7 | 9 |