Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)=FULL/6-31+G**
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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 |
---|---|
1.256 | 0.099 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.155 |
Highest value | CH3NO | nitrosomethane | 1.487 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.194 | 1 | 2 |
HCN | Hydrogen cyanide | 1.171 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.234 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.155 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.248 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.285 | 1 | 2 |
CH3NH2 | methyl amine | 1.468 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.437 | 1 | 2 |
LiCN | lithium cyanide | 1.192 | 2 | 3 |
NaCN | Sodium Cyanide | 1.194 | 1 | 2 |
KCN | Potassium cyanide | 1.193 | 2 | 3 |
NCO | isocyanato radical | 1.237 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.191 | 1 | 2 |
HCCN | cyanomethylene | 1.207 | 2 | 3 |
HCNO | fulminic acid | 1.174 | 2 | 3 |
NH2CN | cyanamide | 1.177 | 1 | 2 |
1.341 | 1 | 3 | ||
HNCNH2+ | diiminomethane, protonated | 1.175 | 1 | 2 |
1.292 | 1 | 3 | ||
CH3NO | nitrosomethane | 1.487 | 1 | 2 |
CH2CHNH | vinylazine | 1.325 | 1 | 3 |