Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/3-21G
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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 | 1.65 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.309 | 0.126 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.091 |
Highest value | FNO3 | Fluorine nitrate | 1.595 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.341 | 1 | 2 |
NO | Nitric oxide | 1.198 | 1 | 2 |
NO+ | nitric oxide cation | 1.091 | 1 | 2 |
HNO | Nitrosyl hydride | 1.254 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.163 | 2 | 3 |
NOH | Hydroxyimidogen | 1.388 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.218 | 1 | 2 |
H2NO | nitroxide | 1.324 | 1 | 2 |
NH2OH | hydroxylamine | 1.495 | 1 | 2 |
NH3O | Ammonia Oxide | 1.362 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.366 | 2 | 3 |
N2O | Nitrous oxide | 1.217 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.336 | 1 | 2 |
1.336 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.247 | 1 | 2 |
1.247 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.156 | 1 | 2 |
1.156 | 1 | 3 | ||
CNO- | fulminate | 1.295 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.189 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.177 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.192 | 1 | 3 |
INO | Nitrosyl iodide | 1.213 | 1 | 2 |
HCNO | fulminic acid | 1.230 | 1 | 2 |
HNO2 | Nitrous acid | 1.213 | 3 | 4 |
1.517 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.290 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.172 | 2 | 3 |
NH2NO | Nitrosamide | 1.271 | 1 | 2 |
CH2NOH | formaldoxime | 1.452 | 2 | 3 |
CH3NO | nitrosomethane | 1.261 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.568 | 2 | 3 |
NO3- | nitrate anion | 1.313 | 1 | 2 |
1.313 | 1 | 3 | ||
1.313 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.162 | 1 | 2 |
1.437 | 1 | 3 | ||
1.437 | 1 | 4 | ||
ONNO | NO dimer | 1.207 | 1 | 3 |
1.207 | 2 | 4 | ||
FNO2 | Nitryl fluoride | 1.225 | 1 | 3 |
1.225 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.201 | 3 | 4 |
1.565 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.226 | 2 | 3 |
1.226 | 2 | 4 | ||
BrONO | Bromine nitrite | 1.203 | 3 | 4 |
1.580 | 2 | 3 | ||
HNO3 | Nitric acid | 1.480 | 1 | 2 |
1.259 | 1 | 3 | ||
1.236 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.214 | 1 | 2 |
1.375 | 1 | 3 | ||
1.375 | 1 | 4 | ||
NH2NO2 | nitramide | 1.270 | 2 | 3 |
1.270 | 2 | 4 | ||
CH3ONO | Methyl nitrite | 1.230 | 6 | 7 |
1.495 | 2 | 6 | ||
CH3CHNOH | Acetaldoxime | 1.460 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.189 | 1 | 3 |
1.249 | 2 | 4 | ||
1.242 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.202 | 2 | 4 |
1.202 | 3 | 5 | ||
1.575 | 1 | 2 | ||
1.575 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.595 | 1 | 2 |
1.225 | 1 | 3 | ||
1.233 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.197 | 1 | 2 |
HOONO2 | peroxy nitric acid | 1.538 | 1 | 2 |
1.229 | 1 | 4 | ||
1.275 | 1 | 5 | ||
CH3NO3 | Methyl nitrate | 1.254 | 1 | 2 |
1.239 | 1 | 3 | ||
1.499 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.233 | 1 | 3 |
1.233 | 1 | 4 | ||
1.233 | 2 | 5 | ||
1.233 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.493 | 1 | 2 |
1.240 | 1 | 3 | ||
1.255 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.468 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.465 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.277 | 1 | 11 |
1.277 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.304 | 1 | 3 |
1.304 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.527 | 11 | 13 |
1.213 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.219 | 5 | 6 |
1.447 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.473 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.234 | 2 | 4 |
1.234 | 3 | 5 | ||
1.231 | 2 | 6 | ||
1.231 | 3 | 7 | ||
1.565 | 1 | 2 | ||
1.565 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.278 | 7 | 8 |