Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
G3B3
40 | |||||||||||||||||||||||||||||||||||||
35 | |||||||||||||||||||||||||||||||||||||
30 | |||||||||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.269 | 0.108 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.073 |
Highest value | FNO3 | Fluorine nitrate | 1.508 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.279 | 1 | 2 |
NO | Nitric oxide | 1.156 | 1 | 2 |
NO+ | nitric oxide cation | 1.073 | 1 | 2 |
HNO | Nitrosyl hydride | 1.207 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.134 | 2 | 3 |
NOH | Hydroxyimidogen | 1.330 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.180 | 1 | 2 |
H2NO | nitroxide | 1.280 | 1 | 2 |
NH2OH | hydroxylamine | 1.448 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.302 | 1 | 2 |
NH3O | Ammonia Oxide | 1.364 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.408 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.494 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.317 | 2 | 3 |
N2O | Nitrous oxide | 1.193 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.204 | 1 | 2 |
1.204 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.129 | 1 | 2 |
1.129 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.194 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.150 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.142 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.138 | 1 | 3 |
HCNO | fulminic acid | 1.210 | 1 | 2 |
HNO2 | Nitrous acid | 1.179 | 3 | 4 |
1.427 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.272 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.155 | 2 | 3 |
NH2NO | Nitrosamide | 1.213 | 1 | 2 |
CH2NOH | formaldoxime | 1.390 | 2 | 3 |
CH3NO | nitrosomethane | 1.205 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.497 | 2 | 3 |
NO3- | nitrate anion | 1.264 | 1 | 2 |
1.264 | 1 | 3 | ||
1.264 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.138 | 1 | 2 |
1.308 | 1 | 3 | ||
1.308 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.191 | 1 | 3 |
1.191 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.168 | 3 | 4 |
1.418 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.195 | 2 | 3 |
1.195 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.171 | 3 | 4 |
1.404 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.172 | 3 | 4 |
1.425 | 2 | 3 | ||
HNO3 | Nitric acid | 1.410 | 1 | 2 |
1.217 | 1 | 3 | ||
1.203 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.175 | 1 | 2 |
1.307 | 1 | 3 | ||
1.307 | 1 | 4 | ||
NH2NO2 | nitramide | 1.227 | 2 | 3 |
1.227 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.227 | 2 | 6 |
1.227 | 2 | 7 | ||
CH3CHNOH | Acetaldoxime | 1.409 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.148 | 1 | 3 |
1.208 | 2 | 4 | ||
1.207 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.165 | 2 | 4 |
1.165 | 3 | 5 | ||
1.491 | 1 | 2 | ||
1.491 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.508 | 1 | 2 |
1.190 | 1 | 3 | ||
1.198 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.168 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.200 | 3 | 4 |
1.201 | 3 | 5 | ||
1.429 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.203 | 3 | 4 |
1.204 | 3 | 5 | ||
1.411 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.429 | 1 | 2 |
1.202 | 1 | 4 | ||
1.203 | 1 | 5 | ||
C2H2N2O | Furazan | 1.372 | 1 | 2 |
1.372 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.399 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.215 | 1 | 2 |
1.207 | 1 | 3 | ||
1.416 | 1 | 4 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.375 | 1 | 2 |
1.207 | 1 | 3 | ||
1.217 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.401 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.400 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.232 | 1 | 11 |
1.232 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.269 | 1 | 3 |
1.269 | 2 | 4 | ||
C3H7ONO | Propyl nitrite | 1.189 | 5 | 6 |
1.390 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.430 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.194 | 2 | 4 |
1.198 | 2 | 6 | ||
1.194 | 3 | 5 | ||
1.198 | 3 | 7 | ||
1.454 | 1 | 2 | ||
1.454 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.223 | 7 | 8 |