Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/TZVP
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12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
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 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.052 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.478 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.257 | 1 | 2 |
NO | Nitric oxide | 1.130 | 1 | 2 |
NO+ | nitric oxide cation | 1.052 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.095 | 2 | 3 |
NOH | Hydroxyimidogen | 1.326 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.164 | 1 | 2 |
NH2OH | hydroxylamine | 1.430 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.284 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.399 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.465 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.313 | 2 | 3 |
N2O | Nitrous oxide | 1.181 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.180 | 1 | 2 |
1.180 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.103 | 1 | 2 |
1.103 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.180 | 1 | 3 |
HCNO | fulminic acid | 1.199 | 1 | 2 |
NNOH+ | Nitrous Oxide, O-protonated | 1.275 | 2 | 3 |
HNNO+ | Nitrous oxide, N-protonated | 1.121 | 2 | 3 |
NH2NO | Nitrosamide | 1.200 | 1 | 2 |
CH2NOH | formaldoxime | 1.394 | 2 | 3 |
CH3NO | nitrosomethane | 1.196 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.478 | 2 | 3 |
NO3- | nitrate anion | 1.247 | 1 | 2 |
1.247 | 1 | 3 | ||
1.247 | 1 | 4 | ||
FNO2 | Nitryl fluoride | 1.173 | 1 | 3 |
1.173 | 1 | 4 | ||
FONO | Nitrosyl hypofluorite | 1.152 | 3 | 4 |
1.426 | 2 | 3 | ||
ClONO | chlorine nitrite | 1.156 | 3 | 4 |
1.399 | 2 | 3 | ||
NH2NO2 | nitramide | 1.207 | 2 | 3 |
1.207 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.211 | 2 | 6 |
1.211 | 2 | 7 | ||
CH3CHNOH | Acetaldoxime | 1.400 | 3 | 4 |
ONONO | Nitrosyl nitrite | 1.158 | 2 | 4 |
1.158 | 3 | 5 | ||
1.433 | 1 | 2 | ||
1.433 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.186 | 3 | 4 |
1.187 | 3 | 5 | ||
1.430 | 2 | 3 | ||
C2H2N2O | Furazan | 1.358 | 1 | 2 |
1.358 | 1 | 3 | ||
C2H5NO3 | Nitric acid, ethyl ester | 1.383 | 1 | 2 |
1.192 | 1 | 3 | ||
1.201 | 1 | 4 | ||
C6H5NO | nitrosobenzene | 1.201 | 7 | 8 |