Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/daug-cc-pVDZ
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 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.275 | 0.095 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.145 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.471 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.185 | 1 | 2 |
HCN | Hydrogen cyanide | 1.166 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.145 | 1 | 2 |
CH2NH | Methanimine | 1.279 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.238 | 1 | 2 |
CHNH2 | aminomethylene | 1.319 | 1 | 2 |
CH3NH2 | methyl amine | 1.468 | 1 | 2 |
CNN | Diazocarbene | 1.241 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.179 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.194 | 2 | 3 |
BrCN | Cyanogen bromide | 1.174 | 1 | 2 |
HCNO | fulminic acid | 1.174 | 2 | 3 |
HNCNH | diiminomethane | 1.234 | 1 | 2 |
1.234 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.170 | 2 | 3 |
CH3CN | Acetonitrile | 1.169 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.219 | 1 | 2 |
1.471 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.412 | 1 | 2 |
1.166 | 1 | 3 | ||
NH2CNH+ | cyanamide, cn protonated | 1.160 | 1 | 2 |
1.294 | 1 | 3 | ||
NHCHSH | Methanimidothioic acid | 1.278 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.304 | 1 | 3 |
HNCCNH | Ethenediimine | 1.255 | 1 | 3 |
1.255 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.286 | 1 | 2 |
1.175 | 3 | 4 | ||
1.352 | 2 | 3 | ||
CH3NCO | methylisocyante | 1.450 | 1 | 2 |
1.214 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.428 | 2 | 3 |
C2H5CN | ethyl cyanide | 1.170 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.279 | 1 | 3 |
CH3CSNH2 | Ethanethioamide | 1.354 | 1 | 4 |
H2NCHCHNH2 | diaminoethylene | 1.420 | 1 | 3 |
1.420 | 2 | 4 | ||
C2H2N2O | Furazan | 1.315 | 2 | 4 |
1.315 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.320 | 2 | 4 |
C3H3NS | Thiazole | 1.309 | 2 | 4 |
1.379 | 4 | 5 |