Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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SVWN/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 |
---|---|
1.278 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.134 |
Highest value | CHNCH2 | 2H-Azirine | 1.549 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.165 | 1 | 2 |
HCN | Hydrogen cyanide | 1.149 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.213 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.134 | 1 | 2 |
CH2NH | Methanimine | 1.260 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.211 | 1 | 2 |
CHNH2 | aminomethylene | 1.294 | 1 | 2 |
CH3NH2 | methyl amine | 1.441 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.475 | 1 | 2 |
LiCN | lithium cyanide | 1.162 | 2 | 3 |
CNN | Diazocarbene | 1.244 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.161 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.178 | 2 | 3 |
KCN | Potassium cyanide | 1.172 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.159 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.175 | 2 | 3 |
NCO | isocyanato radical | 1.219 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.176 | 1 | 2 |
BrCN | Cyanogen bromide | 1.159 | 1 | 2 |
HCNO | fulminic acid | 1.162 | 2 | 3 |
HSCN | thiocyanic acid | 1.160 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.200 | 1 | 2 |
HNCNH | diiminomethane | 1.216 | 1 | 2 |
1.216 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.157 | 2 | 3 |
CH3CN | Acetonitrile | 1.154 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.250 | 1 | 2 |
1.549 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.206 | 1 | 2 |
1.432 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.389 | 1 | 2 |
1.150 | 1 | 3 | ||
H2CCNH | Ethenimine | 1.216 | 2 | 3 |
HCCNH2 | Ethynamine | 1.329 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.151 | 1 | 2 |
1.273 | 1 | 3 | ||
H2CNCH | methyleneaminomethylene | 1.272 | 1 | 2 |
1.206 | 2 | 3 | ||
HOCHNH | hydroxymethylimine | 1.254 | 1 | 3 |
CHSNH2 | thioformamide | 1.331 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.263 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.290 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.416 | 1 | 2 |
C2H6N+ | aziridine, protonated | 1.474 | 1 | 2 |
1.474 | 1 | 3 | ||
HNCCNH | Ethenediimine | 1.238 | 1 | 3 |
1.238 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.270 | 1 | 2 |
1.163 | 3 | 4 | ||
1.315 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.472 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.154 | 2 | 7 |
CH3NCO | methylisocyante | 1.406 | 1 | 2 |
1.193 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.402 | 2 | 3 |
C2H5CN | ethyl cyanide | 1.154 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.265 | 1 | 3 |
CH3CSNH2 | Ethanethioamide | 1.337 | 1 | 4 |
H2NCHCHNH2 | diaminoethylene | 1.391 | 1 | 3 |
1.391 | 2 | 4 | ||
CH7N3 | triaminomethane | 1.439 | 1 | 3 |
1.439 | 1 | 4 | ||
1.439 | 1 | 5 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.440 | 3 | 4 |
C2H2N2O | Furazan | 1.300 | 2 | 4 |
1.300 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.304 | 2 | 4 |
C3H3NS | Thiazole | 1.296 | 2 | 4 |
1.353 | 4 | 5 | ||
C3H4N2 | 2H-Imidazole | 1.344 | 1 | 2 |
1.344 | 1 | 3 | ||
1.254 | 2 | 4 | ||
1.254 | 3 | 5 | ||
C4H5N | Pyrrole | 1.359 | 1 | 3 |
1.359 | 1 | 4 | ||
CH(CN)3 | tricyanomethane | 1.152 | 3 | 6 |
1.152 | 4 | 7 | ||
1.152 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.192 | 2 | 3 |
1.157 | 4 | 6 | ||
1.157 | 5 | 7 | ||
C6H5NO | nitrosobenzene | 1.418 | 1 | 7 |