Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-311+G(3df,2p)
8 | |||||||||||||||||||||||||||||||
7 | |||||||||||||||||||||||||||||||
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4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.205 | 0.119 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.107 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.485 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.128 | 1 | 2 |
HCN+ | hydrogen cyanide cation | 1.179 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.107 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.231 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.483 | 1 | 2 |
LiCN | lithium cyanide | 1.139 | 2 | 3 |
CNN | Diazocarbene | 1.156 | 1 | 2 |
KCN | Potassium cyanide | 1.143 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.134 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.154 | 2 | 3 |
NCO | isocyanato radical | 1.225 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.129 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.172 | 1 | 2 |
1.485 | 1 | 3 |