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=FULL/aug-cc-pVQZ
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 |
---|---|
1.222 | 0.071 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH3CN+ | cyanamide, amine protonated | 1.145 |
Highest value | NH3CN+ | cyanamide, amine protonated | 1.403 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.171 | 1 | 2 |
CN | Cyano radical | 1.160 | 1 | 2 |
HCN | Hydrogen cyanide | 1.147 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.205 | 1 | 3 |
H2CN | Dihydrogen cyanide radical | 1.240 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.288 | 1 | 2 |
HCNH | methyleneazane | 1.228 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.227 | 1 | 2 |
CHNH2 | aminomethylene | 1.305 | 1 | 2 |
NCN | Cyanoimidogen | 1.223 | 1 | 2 |
1.223 | 1 | 3 | ||
LiCN | lithium cyanide | 1.170 | 2 | 3 |
CNN | Diazocarbene | 1.220 | 1 | 2 |
CN2 | 3H-Diazirin-3-ylidene | 1.376 | 1 | 2 |
1.376 | 1 | 3 | ||
NaCN | Sodium Cyanide | 1.169 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.157 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.173 | 2 | 3 |
NCO | isocyanato radical | 1.221 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.167 | 1 | 2 |
BrCN | Cyanogen bromide | 1.151 | 1 | 2 |
HCNO | fulminic acid | 1.149 | 2 | 3 |
HNCNH | diiminomethane | 1.217 | 1 | 2 |
1.217 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.403 | 1 | 2 |
1.145 | 1 | 3 | ||
NHCHSH | Methanimidothioic acid | 1.262 | 1 | 2 |