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
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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 |
---|---|
1.318 | 0.126 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | (CH3)3NH+ | protonated trimethyl amine | 1.031 |
Highest value | CHNCH2 | 2H-Azirine | 1.614 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.197 | 1 | 2 |
HCN | Hydrogen cyanide | 1.178 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.247 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.158 | 1 | 2 |
CH2NH | Methanimine | 1.290 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.247 | 1 | 2 |
CHNH2 | aminomethylene | 1.338 | 1 | 2 |
CH3NH2 | methyl amine | 1.466 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.560 | 1 | 2 |
LiCN | lithium cyanide | 1.193 | 2 | 3 |
CNN | Diazocarbene | 1.266 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.192 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.211 | 2 | 3 |
KCN | Potassium cyanide | 1.206 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.189 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.204 | 2 | 3 |
NCO | isocyanato radical | 1.248 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.212 | 1 | 2 |
BrCN | Cyanogen bromide | 1.186 | 1 | 2 |
HCNO | fulminic acid | 1.181 | 2 | 3 |
HSCN | thiocyanic acid | 1.186 | 2 | 3 |
HNCS | Isothiocyanic acid | 1.210 | 1 | 2 |
HNCNH | diiminomethane | 1.239 | 1 | 2 |
1.239 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.256 | 2 | 3 |
CH3CN | Acetonitrile | 1.182 | 2 | 3 |
CHNCH2 | 2H-Azirine | 1.285 | 1 | 2 |
1.614 | 1 | 3 | ||
HCNCH2+ | 2H-Azirine cation | 1.234 | 1 | 2 |
1.503 | 1 | 3 | ||
CHNHCH | 1H-Azirine | 1.580 | 1 | 2 |
1.580 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.424 | 1 | 2 |
1.179 | 1 | 3 | ||
H2CCNH | Ethenimine | 1.242 | 2 | 3 |
HCCNH2 | Ethynamine | 1.347 | 2 | 3 |
NH2CNH+ | cyanamide, cn protonated | 1.169 | 1 | 2 |
1.297 | 1 | 3 | ||
H2CNCH | methyleneaminomethylene | 1.297 | 1 | 2 |
1.235 | 2 | 3 | ||
HOCHNH | hydroxymethylimine | 1.278 | 1 | 3 |
CHSNH2 | thioformamide | 1.354 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.282 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.315 | 1 | 3 |
NH2CH2OH | aminomethanol | 1.432 | 1 | 2 |
C2H6N+ | aziridine, protonated | 1.532 | 1 | 2 |
1.532 | 1 | 3 | ||
HNCCNH | Ethenediimine | 1.266 | 1 | 3 |
1.266 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.297 | 1 | 2 |
1.192 | 3 | 4 | ||
1.345 | 2 | 3 | ||
CH3NO2 | Methane, nitro- | 1.516 | 1 | 2 |
HOCH2CN | cyanomethanol | 1.182 | 2 | 7 |
CH3NCO | methylisocyante | 1.442 | 1 | 2 |
1.211 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.444 | 2 | 3 |
NH2CH2CN | Aminoacetonitrile | 1.184 | 3 | 4 |
1.463 | 1 | 2 | ||
NH2CCNH2 | Diaminoacetylene | 1.367 | 1 | 3 |
1.367 | 2 | 4 | ||
C2H5CN | ethyl cyanide | 1.182 | 3 | 4 |
CH3C(OH)=NH | Ethaninidic acid | 1.289 | 1 | 3 |
CH3CSNH2 | Ethanethioamide | 1.359 | 1 | 4 |
H2NCHCHNH2 | diaminoethylene | 1.414 | 1 | 3 |
1.414 | 2 | 4 | ||
CH7N3 | triaminomethane | 1.470 | 1 | 3 |
1.470 | 1 | 4 | ||
1.470 | 1 | 5 | ||
NH2CH2CH2CH3 | 1-Propanamine | 1.470 | 3 | 4 |
C3H7NH3+ | n-propylamine, protonated | 1.559 | 3 | 4 |
(CH3)3NH+ | protonated trimethyl amine | 1.031 | 1 | 2 |
1.529 | 1 | 3 | ||
1.529 | 1 | 4 | ||
C2H2N2O | Furazan | 1.331 | 2 | 4 |
1.331 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.338 | 2 | 4 |
C3H3NS | Thiazole | 1.308 | 2 | 4 |
1.403 | 4 | 5 | ||
C3H4N2 | 2H-Imidazole | 1.369 | 1 | 2 |
1.369 | 1 | 3 | ||
1.276 | 2 | 4 | ||
1.276 | 3 | 5 | ||
C4H5N | Pyrrole | 1.393 | 1 | 3 |
1.393 | 1 | 4 | ||
C4H6N+ | pyrrole, beta-protonated | 1.322 | 1 | 2 |
1.442 | 1 | 3 | ||
CH(CN)3 | tricyanomethane | 1.180 | 3 | 6 |
1.180 | 4 | 7 | ||
1.180 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.216 | 2 | 3 |
1.186 | 4 | 6 | ||
1.186 | 5 | 7 | ||
C6H5NO | nitrosobenzene | 1.452 | 1 | 7 |