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/CEP-31G*
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1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.270 | 0.213 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.058 |
Highest value | N2O5 | Dinitrogen pentoxide | 2.957 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.266 | 1 | 2 |
NO | Nitric oxide | 1.145 | 1 | 2 |
NO+ | nitric oxide cation | 1.058 | 1 | 2 |
HNO | Nitrosyl hydride | 1.191 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.132 | 2 | 3 |
NOH | Hydroxyimidogen | 1.331 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.180 | 1 | 2 |
H2NO | nitroxide | 1.290 | 1 | 2 |
NH2OH | hydroxylamine | 1.411 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.289 | 1 | 2 |
NH3O | Ammonia Oxide | 1.387 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.383 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.461 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.310 | 2 | 3 |
N2O | Nitrous oxide | 1.196 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.243 | 1 | 2 |
1.243 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.180 | 1 | 2 |
1.180 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.106 | 1 | 2 |
1.106 | 1 | 3 | ||
CNO- | fulminate | 1.294 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.165 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.144 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.140 | 2 | 3 |
HCNO | fulminic acid | 1.224 | 1 | 2 |
HNO2 | Nitrous acid | 1.169 | 3 | 4 |
1.355 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.287 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.123 | 2 | 3 |
NH2NO | Nitrosamide | 1.198 | 1 | 2 |
CH2NOH | formaldoxime | 1.379 | 2 | 3 |
CH3NO | nitrosomethane | 1.192 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.451 | 2 | 3 |
NO3- | nitrate anion | 1.242 | 1 | 2 |
1.242 | 1 | 3 | ||
1.242 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.347 | 1 | 2 |
1.191 | 1 | 3 | ||
1.191 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.127 | 1 | 2 |
1.287 | 1 | 3 | ||
1.287 | 1 | 4 | ||
ONNO | NO dimer | 1.171 | 1 | 3 |
1.171 | 2 | 4 | ||
FNO2 | Nitryl fluoride | 1.180 | 1 | 3 |
1.180 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.158 | 3 | 4 |
1.374 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.189 | 2 | 3 |
1.189 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.160 | 3 | 4 |
1.369 | 2 | 3 | ||
HNO3 | Nitric acid | 1.345 | 1 | 2 |
1.204 | 1 | 3 | ||
1.188 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.159 | 1 | 2 |
1.292 | 1 | 3 | ||
1.292 | 1 | 4 | ||
NH2NO2 | nitramide | 1.206 | 2 | 3 |
1.206 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.207 | 2 | 6 |
1.207 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.178 | 6 | 7 |
1.335 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.198 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.386 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.148 | 1 | 3 |
1.191 | 2 | 4 | ||
1.193 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.161 | 2 | 4 |
1.161 | 3 | 5 | ||
1.385 | 1 | 2 | ||
1.385 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.395 | 1 | 2 |
1.181 | 1 | 3 | ||
1.187 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.191 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.188 | 3 | 4 |
1.188 | 3 | 5 | ||
1.384 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.381 | 1 | 2 |
1.188 | 1 | 4 | ||
1.191 | 1 | 5 | ||
C2H2N2O | Furazan | 1.343 | 1 | 2 |
1.343 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.369 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.203 | 1 | 2 |
1.193 | 1 | 3 | ||
1.341 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.181 | 1 | 3 |
1.181 | 1 | 4 | ||
1.181 | 2 | 5 | ||
1.181 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.340 | 1 | 2 |
1.194 | 1 | 3 | ||
1.203 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.375 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.375 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.212 | 1 | 11 |
1.212 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.272 | 1 | 3 |
1.272 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.341 | 11 | 13 |
1.173 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.172 | 5 | 6 |
1.344 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.403 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.181 | 2 | 4 |
2.472 | 3 | 5 | ||
2.957 | 2 | 6 | ||
1.183 | 3 | 7 | ||
1.392 | 1 | 2 | ||
1.415 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.196 | 7 | 8 |
C6H5NO2 | Nitrobenzene | 1.208 | 7 | 8 |
1.208 | 7 | 9 |