Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2=FULL/aug-cc-pVQZ
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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 |
---|---|
1.287 | 0.116 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.106 |
Highest value | CH3NH3+ | protonated methylamine | 1.496 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.184 | 1 | 2 |
CN | Cyano radical | 1.121 | 1 | 2 |
CN+ | Cyano cation | 1.212 | 1 | 2 |
HCN | Hydrogen cyanide | 1.161 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.191 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.106 | 1 | 2 |
H2CN | Dihydrogen cyanide radical | 1.208 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.287 | 1 | 2 |
CNH2+ | N-protonated hydrogen isocyanide | 1.238 | 1 | 2 |
HCNH | methyleneazane | 1.207 | 1 | 2 |
HCNH+ | N-protonated HCN | 1.138 | 1 | 2 |
CH2NH | Methanimine | 1.270 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.214 | 1 | 2 |
CHNH2 | aminomethylene | 1.304 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.270 | 1 | 2 |
CH3NH2 | methyl amine | 1.455 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.413 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.489 | 1 | 2 |
CH3NH3+ | protonated methylamine | 1.496 | 1 | 2 |
NCN | Cyanoimidogen | 1.207 | 1 | 2 |
1.207 | 1 | 3 | ||
LiCN | lithium cyanide | 1.182 | 2 | 3 |
CN2 | 3H-Diazirin-3-ylidene | 1.386 | 1 | 2 |
1.386 | 1 | 3 | ||
NaCN | Sodium Cyanide | 1.179 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.174 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.183 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.154 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.180 | 2 | 3 |
NCO | isocyanato radical | 1.241 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.180 | 1 | 2 |
BrCN | Cyanogen bromide | 1.169 | 1 | 2 |
HCCN | cyanomethylene | 1.162 | 2 | 3 |
HCNO | fulminic acid | 1.171 | 2 | 3 |
HNCNH | diiminomethane | 1.221 | 1 | 2 |
1.221 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.165 | 2 | 3 |
CH3CN | Acetonitrile | 1.164 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.202 | 1 | 2 |
1.447 | 1 | 3 | ||
HNCNH2+ | diiminomethane, protonated | 1.152 | 1 | 2 |
1.282 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.400 | 1 | 2 |
1.163 | 1 | 3 | ||
NH2CNH+ | cyanamide, cn protonated | 1.150 | 1 | 2 |
1.283 | 1 | 3 | ||
CHONH2 | formamide | 1.351 | 1 | 3 |
CH2NOH | formaldoxime | 1.271 | 1 | 2 |
CH3NO | nitrosomethane | 1.466 | 1 | 2 |
CNOH3 | 1,2-oxaziridine | 1.429 | 1 | 2 |
HOCHNH | hydroxymethylimine | 1.263 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.270 | 1 | 2 |
CH3CHN | methylmethaniminyl radical | 1.216 | 1 | 3 |
H2CONH2+ | protonated formamide | 1.290 | 1 | 3 |
NH2CHOH+ | Formamide, O-protonated | 1.290 | 1 | 3 |
C2H6N+ | aziridine, protonated | 1.485 | 1 | 2 |
1.485 | 1 | 3 | ||
C2N2 | Cyanogen | 1.169 | 1 | 3 |
1.169 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.246 | 1 | 3 |
1.246 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.169 | 3 | 4 |
1.276 | 1 | 2 | ||
1.342 | 2 | 3 | ||
C3H3N+ | acrylonitrile cation | 1.142 | 1 | 2 |
CH3NO2 | Methane, nitro- | 1.478 | 1 | 2 |
CH3NCO | methylisocyante | 1.432 | 1 | 2 |
1.200 | 2 | 3 | ||
NH2CONH2 | Urea | 1.365 | 1 | 3 |
1.365 | 1 | 4 | ||
C2H5CN | ethyl cyanide | 1.165 | 3 | 4 |
CH5N3 | Guanidine | 1.276 | 1 | 2 |
1.386 | 1 | 3 | ||
1.382 | 1 | 4 | ||
CH7N3 | triaminomethane | 1.448 | 1 | 3 |
1.448 | 1 | 4 | ||
1.448 | 1 | 5 | ||
C2H2N2O | Furazan | 1.318 | 2 | 4 |
1.318 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.317 | 2 | 4 |
C6H12N2 | Triethylenediamine | 1.459 | 1 | 3 |
1.459 | 1 | 4 | ||
1.459 | 1 | 5 | ||
1.459 | 2 | 6 | ||
1.459 | 2 | 7 | ||
1.459 | 2 | 8 |