Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-31+G**
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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 |
---|---|
1.279 | 0.115 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.085 |
Highest value | HOONO2 | peroxy nitric acid | 1.589 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.277 | 1 | 2 |
NO | Nitric oxide | 1.169 | 1 | 2 |
NO+ | nitric oxide cation | 1.085 | 1 | 2 |
HNO | Nitrosyl hydride | 1.218 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.145 | 2 | 3 |
NOH | Hydroxyimidogen | 1.334 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.192 | 1 | 2 |
NH2OH | hydroxylamine | 1.458 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.310 | 1 | 2 |
NH3O | Ammonia Oxide | 1.354 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.412 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.493 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.312 | 2 | 3 |
N2O | Nitrous oxide | 1.200 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.277 | 1 | 2 |
1.277 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.214 | 1 | 2 |
1.214 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.141 | 1 | 2 |
1.141 | 1 | 3 | ||
CNO- | fulminate | 1.274 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.209 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.152 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.156 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.159 | 1 | 3 |
HCNO | fulminic acid | 1.212 | 1 | 2 |
HNO2 | Nitrous acid | 1.184 | 3 | 4 |
1.465 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.269 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.154 | 2 | 3 |
NH2NO | Nitrosamide | 1.233 | 1 | 2 |
CH2NOH | formaldoxime | 1.410 | 2 | 3 |
CH3NO | nitrosomethane | 1.221 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.507 | 2 | 3 |
NO3- | nitrate anion | 1.277 | 1 | 2 |
1.277 | 1 | 3 | ||
1.277 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.155 | 1 | 2 |
1.339 | 1 | 3 | ||
1.339 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.194 | 1 | 3 |
1.194 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.193 | 3 | 4 |
1.215 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.204 | 2 | 3 |
1.204 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.197 | 3 | 4 |
1.272 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.177 | 3 | 4 |
1.522 | 2 | 3 | ||
HNO3 | Nitric acid | 1.443 | 1 | 2 |
1.226 | 1 | 3 | ||
1.211 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.191 | 1 | 2 |
1.329 | 1 | 3 | ||
1.329 | 1 | 4 | ||
NH2NO2 | nitramide | 1.237 | 2 | 3 |
1.237 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.239 | 2 | 6 |
1.239 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.197 | 6 | 7 |
1.440 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.237 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.419 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.156 | 1 | 3 |
1.220 | 2 | 4 | ||
1.218 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.175 | 2 | 4 |
1.175 | 3 | 5 | ||
1.529 | 1 | 2 | ||
1.529 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.549 | 1 | 2 |
1.199 | 1 | 3 | ||
1.208 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.170 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.204 | 3 | 4 |
1.207 | 3 | 5 | ||
1.563 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.211 | 3 | 4 |
1.207 | 3 | 5 | ||
1.526 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.589 | 1 | 2 |
1.207 | 1 | 4 | ||
1.206 | 1 | 5 | ||
C2H2N2O | Furazan | 1.384 | 1 | 2 |
1.384 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.409 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.223 | 1 | 2 |
1.215 | 1 | 3 | ||
1.457 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.207 | 1 | 3 |
1.207 | 1 | 4 | ||
1.207 | 2 | 5 | ||
1.207 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.452 | 1 | 2 |
1.216 | 1 | 3 | ||
1.224 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.411 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.410 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.243 | 1 | 11 |
1.243 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.275 | 1 | 3 |
1.275 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.453 | 11 | 13 |
1.190 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.198 | 5 | 6 |
1.403 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.438 | 1 | 2 |
C6H5NO | nitrosobenzene | 1.235 | 7 | 8 |
C6H5NO2 | Nitrobenzene | 1.243 | 7 | 8 |
1.243 | 7 | 9 |