Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/6-311+G(3df,2p)
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.270 | 0.120 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.121 |
Highest value | CHNCH2 | 2H-Azirine | 1.547 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.142 | 1 | 2 |
HCN | Hydrogen cyanide | 1.144 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.195 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.121 | 1 | 2 |
CH2NH | Methanimine | 1.261 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.226 | 1 | 2 |
CHNH2 | aminomethylene | 1.306 | 1 | 2 |
CH3NH2 | methyl amine | 1.456 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.486 | 1 | 2 |
LiCN | lithium cyanide | 1.158 | 2 | 3 |
CNN | Diazocarbene | 1.204 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.154 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.172 | 2 | 3 |
KCN | Potassium cyanide | 1.165 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.144 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.164 | 2 | 3 |
NCO | isocyanato radical | 1.222 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.159 | 1 | 2 |
BrCN | Cyanogen bromide | 1.145 | 1 | 2 |
HCNO | fulminic acid | 1.142 | 2 | 3 |
HSCN | thiocyanic acid | 1.146 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.188 | 1 | 2 |
HNCNH | diiminomethane | 1.213 | 1 | 2 |
1.213 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.145 | 2 | 3 |
CH3CN | Acetonitrile | 1.143 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.244 | 1 | 2 |
1.547 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.193 | 1 | 2 |
1.460 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.401 | 1 | 2 |
1.138 | 1 | 3 | ||
H2CCNH | Ethenimine | 1.216 | 2 | 3 |
HCCNH2 | Ethynamine | 1.353 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.137 | 1 | 2 |
1.283 | 1 | 3 | ||
H2CNCH | methyleneaminomethylene | 1.262 | 1 | 2 |
1.215 | 2 | 3 | ||
HOCHNH | hydroxymethylimine | 1.248 | 1 | 3 |
CHSNH2 | thioformamide | 1.332 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.256 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.286 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.429 | 1 | 2 |
C2H6N+ | aziridine, protonated | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
HNCCNH | Ethenediimine | 1.232 | 1 | 3 |
1.232 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.262 | 1 | 2 |
1.144 | 3 | 4 | ||
1.347 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.477 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.140 | 2 | 7 |
CH3NCO | methylisocyante | 1.434 | 1 | 2 |
1.186 | 2 | 3 | ||
C2H5CN | ethyl cyanide | 1.141 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.255 | 1 | 3 |
CH3CSNH2 | Ethanethioamide | 1.335 | 1 | 4 |
CH7N3 | triaminomethane | 1.445 | 1 | 3 |
1.445 | 1 | 4 | ||
1.445 | 1 | 5 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.451 | 3 | 4 |
C2H2N2O | Furazan | 1.284 | 2 | 4 |
1.284 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.289 | 2 | 4 |
C3H3NS | Thiazole | 1.285 | 2 | 4 |
1.367 | 4 | 5 | ||
C3H4N2 | 2H-Imidazole | 1.354 | 1 | 2 |
1.354 | 1 | 3 | ||
1.240 | 2 | 4 | ||
1.240 | 3 | 5 | ||
C4H5N | Pyrrole | 1.360 | 1 | 3 |
1.360 | 1 | 4 | ||
CH(CN)3 | tricyanomethane | 1.134 | 3 | 6 |
1.134 | 4 | 7 | ||
1.134 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.184 | 2 | 3 |
1.137 | 4 | 6 | ||
1.137 | 5 | 7 | ||
C6H5NO | nitrosobenzene | 1.432 | 1 | 7 |