Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/6-31G(2df,p)
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1.00 | 1.05 | 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 |
---|---|
1.304 | 0.125 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | (CH3)3NH+ | protonated trimethyl amine | 1.025 |
Highest value | CHNCH2 | 2H-Azirine | 1.570 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.179 | 1 | 2 |
HCN | Hydrogen cyanide | 1.161 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.225 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.144 | 1 | 2 |
CH2NH | Methanimine | 1.274 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.234 | 1 | 2 |
CHNH2 | aminomethylene | 1.319 | 1 | 2 |
CH3NH2 | methyl amine | 1.471 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.523 | 1 | 2 |
LiCN | lithium cyanide | 1.175 | 2 | 3 |
CNN | Diazocarbene | 1.258 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.174 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.193 | 2 | 3 |
KCN | Potassium cyanide | 1.188 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.172 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.188 | 2 | 3 |
NCO | isocyanato radical | 1.234 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.190 | 1 | 2 |
BrCN | Cyanogen bromide | 1.170 | 1 | 2 |
HCNO | fulminic acid | 1.169 | 2 | 3 |
HSCN | thiocyanic acid | 1.171 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.213 | 1 | 2 |
HNCNH | diiminomethane | 1.231 | 1 | 2 |
1.231 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.233 | 2 | 3 |
CH3CN | Acetonitrile | 1.165 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.263 | 1 | 2 |
1.570 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.217 | 1 | 2 |
1.471 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.527 | 1 | 2 |
1.527 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.414 | 1 | 2 |
1.162 | 1 | 3 | ||
H2CCNH | Ethenimine | 1.232 | 2 | 3 |
HCCNH2 | Ethynamine | 1.356 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.157 | 1 | 2 |
1.287 | 1 | 3 | ||
H2CNCH | methyleneaminomethylene | 1.282 | 1 | 2 |
1.225 | 2 | 3 | ||
HOCHNH | hydroxymethylimine | 1.268 | 1 | 3 |
CHSNH2 | thioformamide | 1.347 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.275 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.305 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.449 | 1 | 2 |
C2H6N+ | aziridine, protonated | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
HNCCNH | Ethenediimine | 1.253 | 1 | 3 |
1.253 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.284 | 1 | 2 |
1.174 | 3 | 4 | ||
1.338 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.514 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.165 | 2 | 7 |
CH3NCO | methylisocyante | 1.443 | 1 | 2 |
1.210 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.437 | 2 | 3 |
NH2CH2CN | Aminoacetonitrile | 1.166 | 3 | 4 |
1.469 | 1 | 2 | ||
NH2CCNH2 | Diaminoacetylene | 1.357 | 1 | 3 |
1.357 | 2 | 4 | ||
C2H5CN | ethyl cyanide | 1.165 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.277 | 1 | 3 |
CH3CSNH2 | Ethanethioamide | 1.352 | 1 | 4 |
H2NCHCHNH2 | diaminoethylene | 1.419 | 1 | 3 |
1.419 | 2 | 4 | ||
CH7N3 | triaminomethane | 1.468 | 1 | 3 |
1.468 | 1 | 4 | ||
1.468 | 1 | 5 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.470 | 3 | 4 |
C3H7NH3+ | n-propylamine, protonated | 1.536 | 3 | 4 |
(CH3)3NH+ | protonated trimethyl amine | 1.025 | 1 | 2 |
1.509 | 1 | 3 | ||
1.509 | 1 | 4 | ||
C2H2N2O | Furazan | 1.316 | 2 | 4 |
1.316 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.320 | 2 | 4 |
C3H3NS | Thiazole | 1.307 | 2 | 4 |
1.378 | 4 | 5 | ||
C3H4N2 | 2H-Imidazole | 1.357 | 1 | 2 |
1.357 | 1 | 3 | ||
1.260 | 2 | 4 | ||
1.260 | 3 | 5 | ||
C4H5N | Pyrrole | 1.378 | 1 | 3 |
1.378 | 1 | 4 | ||
C4H6N+ | pyrrole, beta-protonated | 1.307 | 1 | 2 |
1.428 | 1 | 3 | ||
CH(CN)3 | tricyanomethane | 1.163 | 3 | 6 |
1.163 | 4 | 7 | ||
1.163 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.208 | 2 | 3 |
1.168 | 4 | 6 | ||
1.168 | 5 | 7 | ||
C6H5NO | nitrosobenzene | 1.451 | 1 | 7 |