Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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TPSSh/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 |
---|---|
1.276 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.144 |
Highest value | HCNCH2+ | 2H-Azirine cation | 1.475 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.178 | 1 | 2 |
HCN | Hydrogen cyanide | 1.161 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.144 | 1 | 2 |
CH2NH | Methanimine | 1.276 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.238 | 1 | 2 |
CHNH2 | aminomethylene | 1.318 | 1 | 2 |
CH3NH2 | methyl amine | 1.470 | 1 | 2 |
CNN | Diazocarbene | 1.252 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.173 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.192 | 2 | 3 |
BrCN | Cyanogen bromide | 1.169 | 1 | 2 |
HCNO | fulminic acid | 1.168 | 2 | 3 |
HNCNH | diiminomethane | 1.233 | 1 | 2 |
1.233 | 1 | 3 | ||
CH3CN | Acetonitrile | 1.165 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.217 | 1 | 2 |
1.475 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.411 | 1 | 2 |
1.160 | 1 | 3 | ||
NH2CNH+ | cyanamide, cn protonated | 1.158 | 1 | 2 |
1.290 | 1 | 3 | ||
NHCHSH | Methanimidothioic acid | 1.276 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.304 | 1 | 3 |
HNCCNH | Ethenediimine | 1.253 | 1 | 3 |
1.253 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.172 | 3 | 4 |
1.284 | 1 | 2 | ||
1.344 | 2 | 3 | ||
CH3NCO | methylisocyante | 1.449 | 1 | 2 |
1.211 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.428 | 2 | 3 |
C2H5CN | ethyl cyanide | 1.165 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.278 | 1 | 3 |
CH3CSNH2 | Ethanethioamide | 1.352 | 1 | 4 |
H2NCHCHNH2 | diaminoethylene | 1.419 | 1 | 3 |
1.419 | 2 | 4 | ||
C2H2N2O | Furazan | 1.312 | 2 | 4 |
1.312 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.317 | 2 | 4 |
C3H3NS | Thiazole | 1.306 | 2 | 4 |
1.378 | 4 | 5 |