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 |
BLYP/3-21G
35 | ||||||||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.352 | 0.141 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.103 |
Highest value | HOONO2 | peroxy nitric acid | 1.667 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.371 | 1 | 2 |
NO | Nitric oxide | 1.219 | 1 | 2 |
NO+ | nitric oxide cation | 1.103 | 1 | 2 |
HNO | Nitrosyl hydride | 1.281 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.182 | 2 | 3 |
NOH | Hydroxyimidogen | 1.434 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.249 | 1 | 2 |
H2NO | nitroxide | 1.359 | 1 | 2 |
NH2OH | hydroxylamine | 1.552 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.387 | 1 | 2 |
NH3O | Ammonia Oxide | 1.416 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.523 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.627 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.422 | 2 | 3 |
N2O | Nitrous oxide | 1.246 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.370 | 1 | 2 |
1.370 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.278 | 1 | 2 |
1.278 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.176 | 1 | 2 |
1.176 | 1 | 3 | ||
CNO- | fulminate | 1.335 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.254 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.207 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.193 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.207 | 1 | 3 |
INO | Nitrosyl iodide | 1.209 | 1 | 2 |
HCNO | fulminic acid | 1.261 | 1 | 2 |
HNO2 | Nitrous acid | 1.231 | 3 | 4 |
1.574 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.351 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.193 | 2 | 3 |
NH2NO | Nitrosamide | 1.293 | 1 | 2 |
CH2NOH | formaldoxime | 1.506 | 2 | 3 |
CH3NO | nitrosomethane | 1.282 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.618 | 2 | 3 |
NO3- | nitrate anion | 1.349 | 1 | 2 |
1.349 | 1 | 3 | ||
1.349 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.182 | 1 | 2 |
1.476 | 1 | 3 | ||
1.476 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.253 | 1 | 3 |
1.253 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.215 | 3 | 4 |
1.644 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.253 | 2 | 3 |
1.253 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.235 | 3 | 4 |
1.469 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.225 | 3 | 4 |
1.622 | 2 | 3 | ||
HNO3 | Nitric acid | 1.541 | 1 | 2 |
1.285 | 1 | 3 | ||
1.264 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.234 | 1 | 2 |
1.428 | 1 | 3 | ||
1.428 | 1 | 4 | ||
NH2NO2 | nitramide | 1.295 | 2 | 3 |
1.295 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.300 | 2 | 6 |
1.300 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.247 | 6 | 7 |
1.550 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.305 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.514 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.205 | 1 | 3 |
1.281 | 2 | 4 | ||
1.273 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.222 | 2 | 4 |
1.222 | 3 | 5 | ||
1.628 | 1 | 2 | ||
1.628 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.665 | 1 | 2 |
1.253 | 1 | 3 | ||
1.260 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.217 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.256 | 3 | 4 |
1.267 | 3 | 5 | ||
1.624 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.269 | 3 | 4 |
1.264 | 3 | 5 | ||
1.611 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.667 | 1 | 2 |
1.262 | 1 | 4 | ||
1.267 | 1 | 5 | ||
C2H2N2O | Furazan | 1.492 | 1 | 2 |
1.492 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.524 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.281 | 1 | 2 |
1.268 | 1 | 3 | ||
1.558 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.262 | 1 | 3 |
1.262 | 1 | 4 | ||
1.262 | 2 | 5 | ||
1.262 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.555 | 1 | 2 |
1.268 | 1 | 3 | ||
1.283 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.525 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.524 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.302 | 1 | 11 |
1.302 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.337 | 1 | 3 |
1.337 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.584 | 11 | 13 |
1.232 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.233 | 5 | 6 |
1.473 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.526 | 1 | 2 |
C6H5NO | nitrosobenzene | 1.303 | 7 | 8 |