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-pVDZ
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 |
---|---|
1.252 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.062 |
Highest value | HOONO2 | peroxy nitric acid | 1.482 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.265 | 1 | 2 |
NO | Nitric oxide | 1.147 | 1 | 2 |
NO+ | nitric oxide cation | 1.062 | 1 | 2 |
HNO | Nitrosyl hydride | 1.195 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.121 | 2 | 3 |
NOH | Hydroxyimidogen | 1.313 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.171 | 1 | 2 |
NH2OH | hydroxylamine | 1.425 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.284 | 1 | 2 |
NH3O | Ammonia Oxide | 1.320 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.381 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.459 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.294 | 2 | 3 |
N2O | Nitrous oxide | 1.178 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.189 | 1 | 2 |
1.189 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.116 | 1 | 2 |
1.116 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.179 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.137 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.131 | 2 | 3 |
HCNO | fulminic acid | 1.192 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.252 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.130 | 2 | 3 |
NH2NO | Nitrosamide | 1.208 | 1 | 2 |
CH2NOH | formaldoxime | 1.375 | 2 | 3 |
CH3NO | nitrosomethane | 1.198 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.470 | 2 | 3 |
NO3- | nitrate anion | 1.250 | 1 | 2 |
1.250 | 1 | 3 | ||
1.250 | 1 | 4 | ||
NO3+ | nitrogen trioxide cation | 1.132 | 1 | 2 |
1.302 | 1 | 3 | ||
1.302 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.176 | 1 | 3 |
1.176 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.165 | 3 | 4 |
1.359 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.169 | 3 | 4 |
1.329 | 2 | 3 | ||
HNO3 | Nitric acid | 1.387 | 1 | 2 |
1.204 | 1 | 3 | ||
1.190 | 1 | 4 | ||
H2NO3+ | Nitric Acid, Protonated | 1.168 | 1 | 2 |
1.298 | 1 | 3 | ||
1.298 | 1 | 4 | ||
NH2NO2 | nitramide | 1.211 | 2 | 3 |
1.211 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.213 | 2 | 6 |
1.213 | 2 | 7 | ||
C2H3NO | Nitrosoethylene | 1.209 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.384 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.158 | 2 | 4 |
1.158 | 3 | 5 | ||
1.459 | 1 | 2 | ||
1.459 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.189 | 3 | 4 |
1.187 | 3 | 5 | ||
1.447 | 2 | 3 | ||
HOONO2 | peroxy nitric acid | 1.482 | 1 | 2 |
1.186 | 1 | 4 | ||
1.186 | 1 | 5 | ||
C2H2N2O | Furazan | 1.349 | 1 | 2 |
1.349 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.371 | 4 | 5 |
C2H5NO3 | Nitric acid, ethyl ester | 1.391 | 1 | 2 |
1.194 | 1 | 3 | ||
1.203 | 1 | 4 | ||
C3H7ONO | Propyl nitrite | 1.177 | 5 | 6 |
1.376 | 4 | 5 | ||
C6H5NO | nitrosobenzene | 1.206 | 7 | 8 |