Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4=FULL/6-31G*
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1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.290 | 0.122 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.110 |
Highest value | FONO | Nitrosyl hypofluorite | 1.603 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.147 | 1 | 2 |
NO+ | nitric oxide cation | 1.110 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.111 | 2 | 3 |
NOH | Hydroxyimidogen | 1.344 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.185 | 1 | 2 |
H2NO | nitroxide | 1.284 | 1 | 2 |
NH2OH | hydroxylamine | 1.460 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.303 | 1 | 2 |
NH3O | Ammonia Oxide | 1.374 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.418 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.541 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.325 | 2 | 3 |
N2O | Nitrous oxide | 1.206 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.230 | 1 | 2 |
1.230 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.179 | 1 | 2 |
1.179 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.234 | 1 | 3 |
HCNO | fulminic acid | 1.218 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.283 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.178 | 2 | 3 |
NH2NO | Nitrosamide | 1.241 | 1 | 2 |
CH2NOH | formaldoxime | 1.417 | 2 | 3 |
CH3NO | nitrosomethane | 1.237 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.526 | 2 | 3 |
NO3- | nitrate anion | 1.277 | 1 | 2 |
1.277 | 1 | 3 | ||
1.277 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.166 | 1 | 2 |
1.347 | 1 | 3 | ||
1.347 | 1 | 4 | ||
ONNO | NO dimer | 1.204 | 1 | 3 |
1.204 | 2 | 4 | ||
FNO2 | Nitryl fluoride | 1.205 | 1 | 3 |
1.205 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.173 | 3 | 4 |
1.603 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.183 | 3 | 4 |
1.530 | 2 | 3 | ||
NH2NO2 | nitramide | 1.238 | 2 | 3 |
1.238 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.246 | 2 | 6 |
1.246 | 2 | 7 | ||
CH3CHNOH | Acetaldoxime | 1.424 | 3 | 4 |
BrONO2 | Bromine nitrate | 1.216 | 3 | 4 |
1.213 | 3 | 5 | ||
1.558 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.574 | 1 | 2 |
1.216 | 1 | 4 | ||
1.214 | 1 | 5 | ||
C2H2N2O | Furazan | 1.390 | 1 | 2 |
1.390 | 1 | 3 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.432 | 1 | 2 |
1.224 | 1 | 3 | ||
1.231 | 1 | 4 | ||
C6H5NO | nitrosobenzene | 1.246 | 7 | 8 |