Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2=FULL/TZVP
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1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.278 | 0.125 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.085 |
Highest value | ClONO2 | Chlorine nitrate | 1.581 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.270 | 1 | 2 |
NO | Nitric oxide | 1.134 | 1 | 2 |
NO+ | nitric oxide cation | 1.085 | 1 | 2 |
HNO | Nitrosyl hydride | 1.223 | 2 | 3 |
NOH | Hydroxyimidogen | 1.329 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.167 | 1 | 2 |
H2NO | nitroxide | 1.265 | 1 | 2 |
NH2OH | hydroxylamine | 1.442 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.287 | 1 | 2 |
NH3O | Ammonia Oxide | 1.364 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.403 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.469 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.303 | 2 | 3 |
N2O | Nitrous oxide | 1.181 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.204 | 1 | 2 |
1.204 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.140 | 1 | 2 |
1.140 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.215 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.133 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.139 | 2 | 3 |
HCNO | fulminic acid | 1.193 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.263 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.147 | 2 | 3 |
NH2NO | Nitrosamide | 1.224 | 1 | 2 |
CH2NOH | formaldoxime | 1.404 | 2 | 3 |
CH3NO | nitrosomethane | 1.221 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.507 | 2 | 3 |
NO3- | nitrate anion | 1.263 | 1 | 2 |
1.263 | 1 | 3 | ||
1.263 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.148 | 1 | 2 |
1.321 | 1 | 3 | ||
1.321 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.180 | 1 | 3 |
1.180 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.151 | 3 | 4 |
1.560 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.156 | 3 | 4 |
1.535 | 2 | 3 | ||
HNO3 | Nitric acid | 1.419 | 1 | 2 |
1.214 | 1 | 3 | ||
1.203 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.188 | 1 | 2 |
1.307 | 1 | 3 | ||
1.307 | 1 | 4 | ||
NH2NO2 | nitramide | 1.224 | 2 | 3 |
1.224 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.232 | 2 | 6 |
1.232 | 2 | 7 | ||
CH3CHNOH | Acetaldoxime | 1.410 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.165 | 2 | 4 |
1.165 | 3 | 5 | ||
1.510 | 1 | 2 | ||
1.510 | 1 | 3 | ||
ClONO2 | Chlorine nitrate | 1.189 | 3 | 4 |
1.191 | 3 | 5 | ||
1.581 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.194 | 3 | 4 |
1.191 | 3 | 5 | ||
1.552 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.556 | 1 | 2 |
1.195 | 1 | 4 | ||
1.192 | 1 | 5 | ||
C2H2N2O | Furazan | 1.367 | 1 | 2 |
1.367 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.385 | 4 | 5 |
C2H5NO3 | Nitric acid, ethyl ester | 1.420 | 1 | 2 |
1.208 | 1 | 3 | ||
1.214 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.191 | 5 | 6 |
1.387 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.229 | 7 | 8 |