Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/6-31G*
50 | ||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.261 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.077 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.493 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.273 | 1 | 2 |
NO | Nitric oxide | 1.142 | 1 | 2 |
NO+ | nitric oxide cation | 1.077 | 1 | 2 |
HNO | Nitrosyl hydride | 1.210 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.105 | 2 | 3 |
NOH | Hydroxyimidogen | 1.337 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.178 | 1 | 2 |
NH2OH | hydroxylamine | 1.432 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.293 | 1 | 2 |
NH3O | Ammonia Oxide | 1.375 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.409 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.486 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.320 | 2 | 3 |
N2O | Nitrous oxide | 1.194 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.264 | 1 | 2 |
1.264 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.128 | 1 | 2 |
1.128 | 1 | 3 | ||
CNO- | fulminate | 1.283 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.197 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.155 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.145 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.148 | 1 | 3 |
HCNO | fulminic acid | 1.213 | 1 | 2 |
HNO2 | Nitrous acid | 1.184 | 3 | 4 |
1.405 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.285 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.143 | 2 | 3 |
NH2NO | Nitrosamide | 1.217 | 1 | 2 |
CH2NOH | formaldoxime | 1.406 | 2 | 3 |
CH3NO | nitrosomethane | 1.215 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.493 | 2 | 3 |
NO3- | nitrate anion | 1.257 | 1 | 2 |
1.257 | 1 | 3 | ||
1.257 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.379 | 1 | 2 |
1.203 | 1 | 3 | ||
1.203 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.146 | 1 | 2 |
1.318 | 1 | 3 | ||
1.318 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.189 | 1 | 3 |
1.189 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.172 | 3 | 4 |
1.432 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.194 | 2 | 3 |
1.194 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.175 | 3 | 4 |
1.416 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.173 | 3 | 4 |
1.458 | 2 | 3 | ||
HNO3 | Nitric acid | 1.396 | 1 | 2 |
1.214 | 1 | 3 | ||
1.200 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.179 | 1 | 2 |
1.310 | 1 | 3 | ||
1.310 | 1 | 4 | ||
NH2NO2 | nitramide | 1.220 | 2 | 3 |
1.220 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.220 | 2 | 6 |
1.220 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.193 | 6 | 7 |
1.359 | 2 | 6 | ||
CH3CHNOH | Acetaldoxime | 1.397 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.152 | 1 | 3 |
1.205 | 2 | 4 | ||
1.205 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.176 | 2 | 4 |
1.176 | 3 | 5 | ||
1.451 | 1 | 2 | ||
1.451 | 1 | 3 | ||
ClONO2 | Chlorine nitrate | 1.199 | 3 | 4 |
1.199 | 3 | 5 | ||
1.418 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.201 | 3 | 4 |
1.200 | 3 | 5 | ||
1.438 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.418 | 1 | 2 |
1.200 | 1 | 4 | ||
1.202 | 1 | 5 | ||
C2H2N2O | Furazan | 1.368 | 1 | 2 |
1.368 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.386 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.212 | 1 | 2 |
1.207 | 1 | 3 | ||
1.361 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.196 | 1 | 3 |
1.196 | 1 | 4 | ||
1.196 | 2 | 5 | ||
1.196 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.385 | 1 | 2 |
1.206 | 1 | 3 | ||
1.214 | 1 | 4 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.269 | 1 | 3 |
1.269 | 2 | 4 | ||
C3H7ONO | Propyl nitrite | 1.189 | 5 | 6 |
1.381 | 4 | 5 | ||
N2O5 | Dinitrogen pentoxide | 1.195 | 2 | 4 |
1.195 | 3 | 5 | ||
1.198 | 2 | 6 | ||
1.198 | 3 | 7 | ||
1.467 | 1 | 2 | ||
1.467 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.220 | 7 | 8 |
C6H5NO2 | Nitrobenzene | 1.226 | 7 | 8 |
1.226 | 7 | 9 |