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/daug-cc-pVTZ
50 | ||||||||||||||||||||||||||||||||||
40 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.222 | 0.095 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.027 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.444 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.241 | 1 | 2 |
NO | Nitric oxide | 1.116 | 1 | 2 |
NO+ | nitric oxide cation | 1.027 | 1 | 2 |
HNO- | Nitrosyl hydride anion | 1.297 | 2 | 3 |
HNO | Nitrosyl hydride | 1.166 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.092 | 2 | 3 |
NOH | Hydroxyimidogen | 1.311 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.152 | 1 | 2 |
H2NO | nitroxide | 1.264 | 1 | 2 |
NH2OH | hydroxylamine | 1.397 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.270 | 1 | 2 |
NH3O | Ammonia Oxide | 1.361 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.368 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.444 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.286 | 2 | 3 |
N2O | Nitrous oxide | 1.169 | 2 | 3 |
N2O+ | Nitrous oxide cation | 1.224 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.218 | 1 | 2 |
1.218 | 1 | 3 | ||
NO2 | Nitrogen dioxide | 1.155 | 1 | 2 |
1.155 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.080 | 1 | 2 |
1.080 | 1 | 3 | ||
CNO- | fulminate | 1.262 | 1 | 3 |
SNO | Nitrogen oxide sulfide | 1.164 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.113 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.099 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.093 | 1 | 3 |
HCNO | fulminic acid | 1.192 | 1 | 2 |
HNO2 | Nitrous acid | 1.142 | 3 | 4 |
1.345 | 2 | 3 | ||
HNO2+ | nitrous acid cation | 1.113 | 3 | 4 |
1.261 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.262 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.098 | 2 | 3 |
NH2NO | Nitrosamide | 1.176 | 1 | 2 |
CH2NOH | formaldoxime | 1.363 | 2 | 3 |
CH3NO | nitrosomethane | 1.167 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.438 | 2 | 3 |
NO3- | nitrate anion | 1.221 | 1 | 2 |
1.221 | 1 | 3 | ||
1.221 | 1 | 4 | ||
NO3 | Nitrogen trioxide | 1.332 | 1 | 2 |
1.167 | 1 | 3 | ||
1.167 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.100 | 1 | 2 |
1.268 | 1 | 3 | ||
1.268 | 1 | 4 | ||
ONNO | NO dimer | 1.142 | 1 | 3 |
1.142 | 2 | 4 | ||
FNO2 | Nitryl fluoride | 1.155 | 1 | 3 |
1.155 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.131 | 3 | 4 |
1.367 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.165 | 2 | 3 |
1.165 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.133 | 3 | 4 |
1.363 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.137 | 3 | 4 |
1.346 | 2 | 3 | ||
HNO3 | Nitric acid | 1.332 | 1 | 2 |
1.181 | 1 | 3 | ||
1.164 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.133 | 1 | 2 |
1.275 | 1 | 3 | ||
1.275 | 1 | 4 | ||
NH2NO2 | nitramide | 1.184 | 2 | 3 |
1.184 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.184 | 2 | 6 |
1.184 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.152 | 6 | 7 |
1.323 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.173 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.370 | 3 | 4 |
N2O3 | Dinitrogen trioxide | 1.116 | 1 | 3 |
1.167 | 2 | 4 | ||
1.169 | 2 | 5 | ||
ONONO | Nitrosyl nitrite | 1.134 | 2 | 4 |
1.134 | 3 | 5 | ||
1.377 | 1 | 2 | ||
1.377 | 1 | 3 | ||
FNO3 | Fluorine nitrate | 1.385 | 1 | 2 |
1.157 | 1 | 3 | ||
1.163 | 1 | 4 | ||
F3NO | Nitrogen trifluoride oxide | 1.165 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.164 | 3 | 4 |
1.165 | 3 | 5 | ||
1.371 | 2 | 3 | ||
BrONO2 | Bromine nitrate | 1.166 | 3 | 4 |
1.168 | 3 | 5 | ||
1.358 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.370 | 1 | 2 |
1.165 | 1 | 4 | ||
1.167 | 1 | 5 | ||
C2H2N2O | Furazan | 1.328 | 1 | 2 |
1.328 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.357 | 4 | 5 |
CH3NO3 | Methyl nitrate | 1.179 | 1 | 2 |
1.170 | 1 | 3 | ||
1.328 | 1 | 4 | ||
N2O4 | Dinitrogen tetroxide | 1.156 | 1 | 3 |
1.156 | 1 | 4 | ||
1.156 | 2 | 5 | ||
1.156 | 2 | 6 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.325 | 1 | 2 |
1.171 | 1 | 3 | ||
1.180 | 1 | 4 | ||
C4H5NO | Isoxazole, 5-methyl- | 1.362 | 6 | 7 |
C4H5NO | 3-Methylisoxazole | 1.363 | 6 | 7 |
C2H6N2O2 | Dimethylnitroamine | 1.190 | 1 | 11 |
1.190 | 2 | 11 | ||
C2H6N2O2 | (E)-Azodioxymethane | 1.251 | 1 | 3 |
1.251 | 2 | 4 | ||
C3H7ONO | Propyl nitrite | 1.147 | 5 | 6 |
1.331 | 4 | 5 | ||
C4H11NO | Diethylhydroxylamine | 1.389 | 1 | 2 |
N2O5 | Dinitrogen pentoxide | 1.157 | 2 | 4 |
1.159 | 3 | 5 | ||
1.165 | 2 | 6 | ||
1.159 | 3 | 7 | ||
1.380 | 1 | 2 | ||
1.408 | 1 | 3 | ||
C6H5NO | nitrosobenzene | 1.171 | 7 | 8 |