Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/STO-3G
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1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.373 | 0.193 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | (CH3)3NH+ | protonated trimethyl amine | 1.070 |
Highest value | CH3NH3 | methyl ammonium radical | 2.737 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.226 | 1 | 2 |
HCN | Hydrogen cyanide | 1.206 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.319 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.204 | 1 | 2 |
CH2NH | Methanimine | 1.322 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.301 | 1 | 2 |
CHNH2 | aminomethylene | 1.364 | 1 | 2 |
CH3NH2 | methyl amine | 1.532 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 2.737 | 1 | 2 |
LiCN | lithium cyanide | 1.221 | 2 | 3 |
CNN | Diazocarbene | 1.284 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.211 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.226 | 2 | 3 |
KCN | Potassium cyanide | 1.212 | 2 | 3 |
NCO | isocyanato radical | 1.284 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.243 | 1 | 2 |
BrCN | Cyanogen bromide | 1.215 | 1 | 2 |
ICN | Cyanogen iodide | 1.214 | 2 | 3 |
HCNO | fulminic acid | 1.214 | 2 | 3 |
HSCN | thiocyanic acid | 1.214 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.275 | 1 | 2 |
HNCNH | diiminomethane | 1.287 | 1 | 2 |
1.287 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.261 | 2 | 3 |
CH3CN | Acetonitrile | 1.208 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.328 | 1 | 2 |
1.602 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.297 | 1 | 2 |
1.577 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.586 | 1 | 2 |
1.586 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.484 | 1 | 2 |
1.220 | 1 | 3 | ||
H2CCNH | Ethenimine | 1.284 | 2 | 3 |
HCCNH2 | Ethynamine | 1.425 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.201 | 1 | 2 |
1.333 | 1 | 3 | ||
H2CNCH | methyleneaminomethylene | 1.321 | 1 | 2 |
1.275 | 2 | 3 | ||
HOCHNH | hydroxymethylimine | 1.329 | 1 | 3 |
CHSNH2 | thioformamide | 1.414 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.331 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.359 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.537 | 1 | 2 |
C2H6N+ | aziridine, protonated | 1.551 | 1 | 2 |
1.551 | 1 | 3 | ||
HNCCNH | Ethenediimine | 1.309 | 1 | 3 |
1.309 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.337 | 1 | 2 |
1.220 | 3 | 4 | ||
1.430 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.616 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.210 | 2 | 7 |
CH3NCO | methylisocyante | 1.514 | 1 | 2 |
1.283 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.567 | 2 | 3 |
NH2CH2CN | Aminoacetonitrile | 1.210 | 3 | 4 |
1.535 | 1 | 2 | ||
NH2CCNH2 | Diaminoacetylene | 1.388 | 1 | 3 |
1.388 | 2 | 4 | ||
C2H5CN | ethyl cyanide | 1.208 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.333 | 1 | 3 |
CH3CSNH2 | Ethanethioamide | 1.444 | 1 | 4 |
H2NCHCHNH2 | diaminoethylene | 1.471 | 1 | 3 |
1.471 | 2 | 4 | ||
CH7N3 | triaminomethane | 1.536 | 1 | 3 |
1.536 | 1 | 4 | ||
1.536 | 1 | 5 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.532 | 3 | 4 |
C3H7NH3+ | n-propylamine, protonated | 1.579 | 3 | 4 |
(CH3)3NH+ | protonated trimethyl amine | 1.070 | 1 | 2 |
1.559 | 1 | 3 | ||
1.559 | 1 | 4 | ||
C2H2N2O | Furazan | 1.385 | 2 | 4 |
1.385 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.387 | 2 | 4 |
C3H3NS | Thiazole | 1.356 | 2 | 4 |
1.449 | 4 | 5 | ||
C3H4N2 | 2H-Imidazole | 1.394 | 1 | 2 |
1.394 | 1 | 3 | ||
1.292 | 2 | 4 | ||
1.292 | 3 | 5 | ||
C4H5N | Pyrrole | 1.415 | 1 | 3 |
1.415 | 1 | 4 | ||
C4H6N+ | pyrrole, beta-protonated | 1.351 | 1 | 2 |
1.475 | 1 | 3 | ||
CH(CN)3 | tricyanomethane | 1.211 | 3 | 6 |
1.211 | 4 | 7 | ||
1.211 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.269 | 2 | 3 |
1.215 | 4 | 6 | ||
1.215 | 5 | 7 | ||
C6H5NO | nitrosobenzene | 1.583 | 1 | 7 |