Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2=FULL/aug-cc-pVQZ
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 |
---|---|
1.253 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.076 |
Highest value | CNOH3 | 1,2-oxaziridine | 1.495 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.257 | 1 | 2 |
NO | Nitric oxide | 1.135 | 1 | 2 |
NO+ | nitric oxide cation | 1.076 | 1 | 2 |
HNO | Nitrosyl hydride | 1.215 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.097 | 2 | 3 |
NOH | Hydroxyimidogen | 1.316 | 1 | 2 |
NOH+ | O-protonated nitric oxide | 1.163 | 1 | 2 |
H2NO | nitroxide | 1.255 | 1 | 2 |
NH2OH | hydroxylamine | 1.433 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.280 | 1 | 2 |
NH3O | Ammonia Oxide | 1.352 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.391 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.457 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.283 | 2 | 3 |
N2O | Nitrous oxide | 1.176 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.195 | 1 | 2 |
1.195 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.132 | 1 | 2 |
1.132 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.207 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.126 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.132 | 2 | 3 |
HCNO | fulminic acid | 1.192 | 1 | 2 |
NH2NO | Nitrosamide | 1.219 | 1 | 2 |
CH2NOH | formaldoxime | 1.392 | 2 | 3 |
CH3NO | nitrosomethane | 1.213 | 2 | 3 |
CNOH3 | 1,2-oxaziridine | 1.495 | 2 | 3 |
NO3- | nitrate anion | 1.255 | 1 | 2 |
1.255 | 1 | 3 | ||
1.255 | 1 | 4 | ||
HNO3 | Nitric acid | 1.397 | 1 | 2 |
1.208 | 1 | 3 | ||
1.197 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.223 | 2 | 6 |
1.223 | 2 | 7 | ||
C2H2N2O | Furazan | 1.355 | 1 | 2 |
1.355 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.374 | 4 | 5 |