Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/6-311+G(3df,2p)
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.240 | 0.093 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.112 |
Highest value | HOONO2 | peroxy nitric acid | 1.442 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HNO- | Nitrosyl hydride anion | 1.314 | 2 | 3 |
HNO | Nitrosyl hydride | 1.188 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.112 | 2 | 3 |
NH2OH | hydroxylamine | 1.420 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.283 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.294 | 2 | 3 |
N2O | Nitrous oxide | 1.178 | 2 | 3 |
N2O+ | Nitrous oxide cation | 1.197 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.179 | 1 | 2 |
1.179 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.173 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.126 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.123 | 2 | 3 |
HCNO | fulminic acid | 1.195 | 1 | 2 |
CH3NO | nitrosomethane | 1.189 | 2 | 3 |
ClONO | chlorine nitrite | 1.152 | 3 | 4 |
1.400 | 2 | 3 | ||
HNO3 | Nitric acid | 1.377 | 1 | 2 |
1.199 | 1 | 3 | ||
1.184 | 1 | 4 | ||
CH3NO2 | Methane, nitro- | 1.207 | 2 | 6 |
1.207 | 2 | 7 | ||
CH3ONO | Methyl nitrite | 1.173 | 6 | 7 |
1.362 | 2 | 6 | ||
C2H3NO | Nitrosoethylene | 1.198 | 3 | 4 |
HOONO2 | peroxy nitric acid | 1.442 | 1 | 2 |
1.182 | 1 | 4 | ||
1.183 | 1 | 5 | ||
C2H2N2O | Furazan | 1.346 | 1 | 2 |
1.346 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.369 | 4 | 5 |
C6H5NO | nitrosobenzene | 1.196 | 7 | 8 |