Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/6-311+G(3df,2p)
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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 |
---|---|
1.283 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.128 |
Highest value | CH3NO2 | Methane, nitro- | 1.491 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.152 | 1 | 2 |
HCN | Hydrogen cyanide | 1.142 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.128 | 1 | 2 |
CH2NH | Methanimine | 1.261 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.225 | 1 | 2 |
CHNH2 | aminomethylene | 1.305 | 1 | 2 |
CH3NH2 | methyl amine | 1.460 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.416 | 1 | 2 |
CNN | Diazocarbene | 1.224 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.153 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.173 | 2 | 3 |
BrCN | Cyanogen bromide | 1.147 | 1 | 2 |
HCNO | fulminic acid | 1.149 | 2 | 3 |
HNCNH | diiminomethane | 1.216 | 1 | 2 |
1.216 | 1 | 3 | ||
CH2N2 | diazirine | 1.465 | 1 | 2 |
1.465 | 1 | 3 | ||
CH2NN | diazomethane | 1.291 | 1 | 2 |
NH2CN | cyanamide | 1.149 | 1 | 2 |
1.343 | 1 | 3 | ||
CH3CN | Acetonitrile | 1.145 | 2 | 3 |
CHONH2 | formamide | 1.355 | 1 | 3 |
CH3NO | nitrosomethane | 1.476 | 1 | 2 |
CHSNH2 | thioformamide | 1.337 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.259 | 1 | 2 |
HNCCNH | Ethenediimine | 1.236 | 1 | 3 |
1.236 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.268 | 1 | 2 |
1.150 | 3 | 4 | ||
1.346 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.491 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.145 | 2 | 7 |
CH3NCO | methylisocyante | 1.436 | 1 | 2 |
1.191 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.432 | 2 | 3 |
C2H5CN | ethyl cyanide | 1.146 | 3 | 4 |
HCONHCH3 | N-methylformamide | 1.354 | 1 | 3 |
1.445 | 3 | 4 | ||
H2NCHCHNH2 | diaminoethylene | 1.411 | 1 | 3 |
1.411 | 2 | 4 | ||
C2H2N2O | Furazan | 1.294 | 2 | 4 |
1.294 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.300 | 2 | 4 |
C3H3NS | Thiazole | 1.294 | 2 | 4 |
1.369 | 4 | 5 | ||
C3H4N2 | 1H-Imidazole | 1.305 | 2 | 4 |
1.372 | 4 | 5 | ||
1.358 | 1 | 2 | ||
1.372 | 1 | 3 | ||
C4H5N | Pyrrole | 1.366 | 1 | 3 |
1.366 | 1 | 4 | ||
CH(CN)3 | tricyanomethane | 1.142 | 3 | 6 |
1.142 | 4 | 7 | ||
1.142 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.191 | 2 | 3 |
1.147 | 4 | 6 | ||
1.147 | 5 | 7 | ||
C6H5NO | nitrosobenzene | 1.447 | 1 | 7 |