Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/cc-pVTZ
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 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.250 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.055 |
Highest value | HOONO2 | peroxy nitric acid | 1.473 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.259 | 1 | 2 |
NO | Nitric oxide | 1.141 | 1 | 2 |
NO+ | nitric oxide cation | 1.055 | 1 | 2 |
HNO | Nitrosyl hydride | 1.191 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.116 | 2 | 3 |
NOH | Hydroxyimidogen | 1.312 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.167 | 1 | 2 |
NH2OH | hydroxylamine | 1.425 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.285 | 1 | 2 |
NH3O | Ammonia Oxide | 1.336 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.386 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.457 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.293 | 2 | 3 |
N2O | Nitrous oxide | 1.175 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.184 | 1 | 2 |
1.184 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.110 | 1 | 2 |
1.110 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.177 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.129 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.126 | 2 | 3 |
HCNO | fulminic acid | 1.190 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.252 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.125 | 2 | 3 |
NH2NO | Nitrosamide | 1.205 | 1 | 2 |
CH2NOH | formaldoxime | 1.379 | 2 | 3 |
CH3NO | nitrosomethane | 1.194 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.470 | 2 | 3 |
NO3- | nitrate anion | 1.247 | 1 | 2 |
1.247 | 1 | 3 | ||
1.247 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.127 | 1 | 2 |
1.302 | 1 | 3 | ||
1.302 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.171 | 1 | 3 |
1.171 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.158 | 3 | 4 |
1.371 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.159 | 3 | 4 |
1.374 | 2 | 3 | ||
HNO3 | Nitric acid | 1.387 | 1 | 2 |
1.201 | 1 | 3 | ||
1.186 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.163 | 1 | 2 |
1.298 | 1 | 3 | ||
1.298 | 1 | 4 | ||
NH2NO2 | nitramide | 1.209 | 2 | 3 |
1.209 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.210 | 2 | 6 |
1.210 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.205 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.388 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.153 | 2 | 4 |
1.153 | 3 | 5 | ||
1.453 | 1 | 2 | ||
1.453 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.185 | 3 | 4 |
1.184 | 3 | 5 | ||
1.447 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.473 | 1 | 2 |
1.183 | 1 | 4 | ||
1.182 | 1 | 5 | ||
C2H2N2O | Furazan | 1.349 | 1 | 2 |
1.349 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.373 | 4 | 5 |
C2H5NO3 | Nitric acid, ethyl ester | 1.388 | 1 | 2 |
1.191 | 1 | 3 | ||
1.200 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.174 | 5 | 6 |
1.372 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.203 | 7 | 8 |