Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/aug-cc-pVQZ
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.217 | 0.066 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.133 |
Highest value | CN2 | 3H-Diazirin-3-ylidene | 1.381 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.174 | 1 | 2 |
CN | Cyano radical | 1.163 | 1 | 2 |
HCN | Hydrogen cyanide | 1.149 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.208 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.133 | 1 | 2 |
H2CN | Dihydrogen cyanide radical | 1.243 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.293 | 1 | 2 |
HCNH | methyleneazane | 1.231 | 1 | 2 |
CHNH2 | aminomethylene | 1.310 | 1 | 2 |
NCN | Cyanoimidogen | 1.227 | 1 | 2 |
1.227 | 1 | 3 | ||
LiCN | lithium cyanide | 1.173 | 2 | 3 |
CNN | Diazocarbene | 1.225 | 1 | 2 |
CN2 | 3H-Diazirin-3-ylidene | 1.381 | 1 | 2 |
1.381 | 1 | 3 | ||
NaCN | Sodium Cyanide | 1.174 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.160 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.177 | 2 | 3 |
NCO | isocyanato radical | 1.224 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.170 | 1 | 2 |
BrCN | Cyanogen bromide | 1.153 | 1 | 2 |
HCNO | fulminic acid | 1.151 | 2 | 3 |
HNCNH | diiminomethane | 1.220 | 1 | 2 |
1.220 | 1 | 3 | ||
NHCHSH | Methanimidothioic acid | 1.265 | 1 | 2 |