Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/aug-cc-pVTZ
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 | 1.65 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.267 | 0.121 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.070 |
Highest value | HOONO2 | peroxy nitric acid | 1.588 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.265 | 1 | 2 |
NO | Nitric oxide | 1.158 | 1 | 2 |
NO+ | nitric oxide cation | 1.070 | 1 | 2 |
HNO | Nitrosyl hydride | 1.208 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.133 | 2 | 3 |
NOH | Hydroxyimidogen | 1.330 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.182 | 1 | 2 |
NH2OH | hydroxylamine | 1.457 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.306 | 1 | 2 |
NH3O | Ammonia Oxide | 1.350 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.410 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.498 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.304 | 2 | 3 |
N2O | Nitrous oxide | 1.190 | 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 | 1.199 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.138 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.143 | 2 | 3 |
BrNO | Nitrosyl bromide | 1.145 | 1 | 3 |
HCNO | fulminic acid | 1.203 | 1 | 2 |
HNO2 | Nitrous acid | 1.186 | 3 | 4 |
1.425 | 2 | 3 | ||
NNOH+ | Nitrous Oxide, O-protonated | 1.265 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.142 | 2 | 3 |
NH2NO | Nitrosamide | 1.225 | 1 | 2 |
CH2NOH | formaldoxime | 1.409 | 2 | 3 |
CH3NO | nitrosomethane | 1.212 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.504 | 2 | 3 |
NO3- | nitrate anion | 1.270 | 1 | 2 |
1.270 | 1 | 3 | ||
1.270 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.144 | 1 | 2 |
1.335 | 1 | 3 | ||
1.335 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.184 | 1 | 3 |
1.184 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.183 | 3 | 4 |
1.201 | 2 | 3 | ||
ClNO2 | Nitryl chloride | 1.195 | 2 | 3 |
1.195 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.187 | 3 | 4 |
1.285 | 2 | 3 | ||
BrONO | Bromine nitrite | 1.160 | 3 | 4 |
1.549 | 2 | 3 | ||
HNO3 | Nitric acid | 1.448 | 1 | 2 |
1.216 | 1 | 3 | ||
1.201 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.179 | 1 | 2 |
1.328 | 1 | 3 | ||
1.328 | 1 | 4 | ||
NH2NO2 | nitramide | 1.228 | 2 | 3 |
1.228 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.230 | 2 | 6 |
1.230 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.184 | 6 | 7 |
1.450 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.228 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.416 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.163 | 2 | 4 |
1.163 | 3 | 5 | ||
1.532 | 1 | 2 | ||
1.532 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.200 | 3 | 4 |
1.196 | 3 | 5 | ||
1.545 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.588 | 1 | 2 |
1.197 | 1 | 4 | ||
1.196 | 1 | 5 | ||
C2H2N2O | Furazan | 1.380 | 1 | 2 |
1.380 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.408 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.197 | 1 | 3 |
1.197 | 1 | 4 | ||
1.197 | 2 | 5 | ||
1.197 | 2 | 6 | ||
C6H5NO | nitrosobenzene | 1.225 | 7 | 8 |