Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
G3MP2
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.208 | 0.094 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCNO | fulminic acid | 1.130 |
Highest value | CH3NH2 | methyl amine | 1.453 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.161 | 1 | 2 |
CN | Cyano radical | 1.162 | 1 | 2 |
HCN | Hydrogen cyanide | 1.133 | 1 | 3 |
CH2NH | Methanimine | 1.250 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.263 | 1 | 2 |
CH3NH2 | methyl amine | 1.453 | 1 | 2 |
NCO | isocyanato radical | 1.212 | 1 | 2 |
BrCN | Cyanogen bromide | 1.134 | 1 | 2 |
HCNO | fulminic acid | 1.130 | 2 | 3 |
HNCNH | diiminomethane | 1.210 | 1 | 2 |
1.210 | 1 | 3 | ||
CH3CN | Acetonitrile | 1.135 | 2 | 3 |
C2N2 | Cyanogen | 1.134 | 1 | 3 |
1.134 | 2 | 4 | ||
C3H3N+ | acrylonitrile cation | 1.169 | 1 | 2 |
C4H5N | Pyrrole | 1.363 | 1 | 3 |
1.363 | 1 | 4 | ||
CH3OCH2CN | Methoxyacetonitrile | 1.135 | 4 | 5 |