Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4=FULL/6-311+G(3df,2p)
12 | |||||||||||||||||||||||||||||||||||||
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4 | |||||||||||||||||||||||||||||||||||||
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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 | 1.60 | 1.65 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.296 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.116 |
Highest value | CHNCH2 | 2H-Azirine | 1.568 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCN | Hydrogen cyanide | 1.165 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.196 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.116 | 1 | 2 |
CH2NH | Methanimine | 1.277 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.223 | 1 | 2 |
CHNH2 | aminomethylene | 1.314 | 1 | 2 |
KCN | Potassium cyanide | 1.190 | 2 | 3 |
NCO | isocyanato radical | 1.242 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.190 | 1 | 2 |
BrCN | Cyanogen bromide | 1.174 | 1 | 2 |
HSCN | thiocyanic acid | 1.173 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.215 | 1 | 2 |
HNCNH | diiminomethane | 1.230 | 1 | 2 |
1.230 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.170 | 2 | 3 |
CH3CN | Acetonitrile | 1.167 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.265 | 1 | 2 |
1.568 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.208 | 1 | 2 |
1.458 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.521 | 1 | 2 |
1.521 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.409 | 1 | 2 |
1.167 | 1 | 3 | ||
HCCNH2 | Ethynamine | 1.360 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.156 | 1 | 2 |
1.289 | 1 | 3 | ||
HOCHNH | hydroxymethylimine | 1.266 | 1 | 3 |
CHSNH2 | thioformamide | 1.346 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.276 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.297 | 1 | 3 |
HNCCNH | Ethenediimine | 1.255 | 1 | 3 |
1.255 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.174 | 3 | 4 |
1.283 | 1 | 2 | ||
1.350 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.490 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.168 | 2 | 7 |
CH3NCO | methylisocyante | 1.442 | 1 | 2 |
1.211 | 2 | 3 | ||
CH3C(OH)=NH | Ethaninidic acid | 1.274 | 1 | 3 |
H2NCHCHNH2 | diaminoethylene | 1.416 | 1 | 3 |
1.416 | 2 | 4 | ||
CH7N3 | triaminomethane | 1.456 | 1 | 3 |
1.456 | 1 | 4 | ||
1.456 | 1 | 5 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.462 | 3 | 4 |
C2H2N2O | Furazan | 1.315 | 2 | 4 |
1.315 | 3 | 5 | ||
C3H3NS | Thiazole | 1.312 | 2 | 4 |
1.371 | 4 | 5 | ||
C3H4N2 | 2H-Imidazole | 1.358 | 1 | 2 |
1.358 | 1 | 3 | ||
1.262 | 2 | 4 | ||
1.262 | 3 | 5 | ||
C4H5N | Pyrrole | 1.372 | 1 | 3 |
1.372 | 1 | 4 | ||
CH(CN)3 | tricyanomethane | 1.169 | 3 | 6 |
1.169 | 4 | 7 | ||
1.169 | 5 | 8 |