Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G*
90 | |||||||||||||||||||||||||||||||
80 | |||||||||||||||||||||||||||||||
70 | |||||||||||||||||||||||||||||||
60 | |||||||||||||||||||||||||||||||
50 | |||||||||||||||||||||||||||||||
40 | |||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.263 | 0.145 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.069 |
Highest value | C3H7ONO | Propyl nitrite | 2.425 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.268 | 1 | 2 |
NO | Nitric oxide | 1.152 | 1 | 2 |
NO+ | nitric oxide cation | 1.069 | 1 | 2 |
HNO- | Nitrosyl hydride anion | 1.318 | 2 | 3 |
HNO | Nitrosyl hydride | 1.200 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.128 | 2 | 3 |
NOH | Hydroxyimidogen | 1.317 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.177 | 1 | 2 |
NH2OH | hydroxylamine | 1.427 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.290 | 1 | 2 |
NH3O | Ammonia Oxide | 1.329 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.390 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.461 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.298 | 2 | 3 |
N2O | Nitrous oxide | 1.184 | 2 | 3 |
N2O+ | Nitrous oxide cation | 1.189 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.261 | 1 | 2 |
1.261 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.194 | 1 | 2 |
1.194 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.122 | 1 | 2 |
1.122 | 1 | 3 | ||
CNO- | fulminate | 1.260 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.186 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.146 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.138 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.140 | 1 | 3 |
HCNO | fulminic acid | 1.199 | 1 | 2 |
HNO2 | Nitrous acid | 1.175 | 3 | 4 |
1.398 | 2 | 3 | ||
HNO2+ | nitrous acid cation | 1.144 | 3 | 4 |
1.282 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.257 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.136 | 2 | 3 |
NH2NO | Nitrosamide | 1.214 | 1 | 2 |
CH2NOH | formaldoxime | 1.382 | 2 | 3 |
CH3NO | nitrosomethane | 1.203 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.472 | 2 | 3 |
NO3- | nitrate anion | 1.253 | 1 | 2 |
1.253 | 1 | 3 | ||
1.253 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.246 | 1 | 2 |
1.221 | 1 | 3 | ||
1.221 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.137 | 1 | 2 |
1.308 | 1 | 3 | ||
1.308 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.182 | 1 | 3 |
1.182 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.170 | 3 | 4 |
1.374 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.188 | 2 | 3 |
1.188 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.173 | 3 | 4 |
1.351 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.165 | 3 | 4 |
1.445 | 2 | 3 | ||
HNO3 | Nitric acid | 1.386 | 1 | 2 |
1.209 | 1 | 3 | ||
1.195 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.173 | 1 | 2 |
1.301 | 1 | 3 | ||
1.301 | 1 | 4 | ||
NH2NO2 | nitramide | 1.216 | 2 | 3 |
1.216 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.217 | 2 | 6 |
1.217 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.186 | 6 | 7 |
1.372 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.215 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.389 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.145 | 1 | 3 |
1.199 | 2 | 4 | ||
1.199 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.165 | 2 | 4 |
1.165 | 3 | 5 | ||
1.452 | 1 | 2 | ||
1.452 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.469 | 1 | 2 |
1.184 | 1 | 3 | ||
1.191 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.165 | 1 | 2 |
BrONO2 | Bromine nitrate | 1.195 | 3 | 4 |
1.193 | 3 | 5 | ||
1.438 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.470 | 1 | 2 |
1.193 | 1 | 4 | ||
1.192 | 1 | 5 | ||
C2H2N2O | Furazan | 1.353 | 1 | 2 |
1.353 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.376 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.207 | 1 | 2 |
1.199 | 1 | 3 | ||
1.391 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.188 | 1 | 3 |
1.188 | 1 | 4 | ||
1.188 | 2 | 5 | ||
1.188 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.387 | 1 | 2 |
1.200 | 1 | 3 | ||
1.208 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.380 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.379 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.222 | 1 | 11 |
1.222 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.258 | 1 | 3 |
1.258 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.390 | 11 | 13 |
1.179 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.097 | 5 | 6 |
2.425 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.410 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.190 | 2 | 4 |
1.185 | 3 | 5 | ||
1.198 | 2 | 6 | ||
1.185 | 3 | 7 | ||
1.430 | 1 | 2 | ||
1.517 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.213 | 7 | 8 |
C6H5NO2 | Nitrobenzene | 1.220 | 7 | 8 |
1.220 | 7 | 9 |