Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/CEP-31G
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20 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.310 | 0.217 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.076 |
Highest value | N2O5 | Dinitrogen pentoxide | 3.067 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.306 | 1 | 2 |
NO | Nitric oxide | 1.226 | 1 | 2 |
NO+ | nitric oxide cation | 1.076 | 1 | 2 |
HNO | Nitrosyl hydride | 1.222 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.140 | 2 | 3 |
NOH | Hydroxyimidogen | 1.373 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.232 | 1 | 2 |
H2NO | nitroxide | 1.318 | 1 | 2 |
NH2OH | hydroxylamine | 1.434 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.316 | 1 | 2 |
NH3O | Ammonia Oxide | 1.505 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.423 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.467 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.384 | 2 | 3 |
N2O | Nitrous oxide | 1.280 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.279 | 1 | 2 |
1.279 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.217 | 1 | 2 |
1.217 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.138 | 1 | 2 |
1.138 | 1 | 3 | ||
CNO- | fulminate | 1.370 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.180 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.171 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.166 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.170 | 1 | 3 |
INO | Nitrosyl iodide | 1.177 | 1 | 2 |
HCNO | fulminic acid | 1.302 | 1 | 2 |
HNO2 | Nitrous acid | 1.197 | 3 | 4 |
1.389 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.349 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.188 | 2 | 3 |
NH2NO | Nitrosamide | 1.238 | 1 | 2 |
CH2NOH | formaldoxime | 1.414 | 2 | 3 |
CH3NO | nitrosomethane | 1.225 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.508 | 2 | 3 |
NO3- | nitrate anion | 1.284 | 1 | 2 |
1.284 | 1 | 3 | ||
1.284 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.400 | 1 | 2 |
1.234 | 1 | 3 | ||
1.234 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.158 | 1 | 2 |
1.362 | 1 | 3 | ||
1.362 | 1 | 4 | ||
ONNO | NO dimer | 1.199 | 1 | 3 |
1.199 | 2 | 4 | ||
FNO2 | Nitryl fluoride | 1.222 | 1 | 3 |
1.222 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.183 | 3 | 4 |
1.430 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.230 | 2 | 3 |
1.230 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.190 | 3 | 4 |
1.399 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.190 | 3 | 4 |
1.423 | 2 | 3 | ||
HNO3 | Nitric acid | 1.377 | 1 | 2 |
1.254 | 1 | 3 | ||
1.225 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.199 | 1 | 2 |
1.331 | 1 | 3 | ||
1.331 | 1 | 4 | ||
NH2NO2 | nitramide | 1.258 | 2 | 3 |
1.258 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.248 | 2 | 6 |
1.248 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.212 | 6 | 7 |
1.368 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.231 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.422 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.176 | 1 | 3 |
1.235 | 2 | 4 | ||
1.230 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.188 | 2 | 4 |
1.188 | 3 | 5 | ||
1.424 | 1 | 2 | ||
1.424 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.440 | 1 | 2 |
1.225 | 1 | 3 | ||
1.229 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.250 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.236 | 3 | 4 |
1.230 | 3 | 5 | ||
1.414 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.231 | 3 | 4 |
1.241 | 3 | 5 | ||
1.398 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.422 | 1 | 2 |
1.227 | 1 | 4 | ||
1.238 | 1 | 5 | ||
C2H2N2O | Furazan | 1.391 | 1 | 2 |
1.391 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.410 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.253 | 1 | 2 |
1.231 | 1 | 3 | ||
1.374 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.223 | 1 | 3 |
1.223 | 1 | 4 | ||
1.223 | 2 | 5 | ||
1.223 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.373 | 1 | 2 |
1.232 | 1 | 3 | ||
1.253 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.416 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.416 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.268 | 1 | 11 |
1.268 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.334 | 1 | 3 |
1.334 | 2 | 4 | ||
CH3CH(CH3)ONO | Isopropyl nitrite | 1.375 | 11 | 13 |
1.203 | 12 | 13 | ||
C3H7ONO | Propyl nitrite | 1.200 | 5 | 6 |
1.380 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.435 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.219 | 2 | 4 |
2.574 | 3 | 5 | ||
3.067 | 2 | 6 | ||
1.226 | 3 | 7 | ||
1.439 | 1 | 2 | ||
1.444 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.230 | 7 | 8 |
C6H5NO2 | Nitrobenzene | 1.251 | 7 | 8 |
1.251 | 7 | 9 |