Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pVQZ
30 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.296 | 0.119 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCNH+ | N-protonated HCN | 1.128 |
Highest value | CH3NH3+ | protonated methylamine | 1.512 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.169 | 1 | 2 |
CN | Cyano radical | 1.161 | 1 | 2 |
CN+ | Cyano cation | 1.171 | 1 | 2 |
HCN | Hydrogen cyanide | 1.145 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.207 | 1 | 3 |
HNC | hydrogen isocyanide | 1.163 | 1 | 2 |
HNC+ | hydrogen isocyanide cation | 1.130 | 1 | 2 |
H2CN | Dihydrogen cyanide radical | 1.237 | 1 | 2 |
H2CN+ | hydrocyanonium cation | 1.194 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.287 | 1 | 2 |
CNH2+ | N-protonated hydrogen isocyanide | 1.238 | 1 | 2 |
HCNH | methyleneazane | 1.227 | 1 | 2 |
HCNH+ | N-protonated HCN | 1.128 | 1 | 2 |
CH2NH | Methanimine | 1.263 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.223 | 1 | 2 |
CHNH2 | aminomethylene | 1.306 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.271 | 1 | 2 |
CH3NH2 | methyl amine | 1.463 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.411 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.504 | 1 | 2 |
CH3NH3+ | protonated methylamine | 1.512 | 1 | 2 |
NCN | Cyanoimidogen | 1.223 | 1 | 2 |
1.223 | 1 | 3 | ||
LiCN | lithium cyanide | 1.171 | 2 | 3 |
CNN | Diazocarbene | 1.231 | 1 | 2 |
CN2 | 3H-Diazirin-3-ylidene | 1.383 | 1 | 2 |
1.383 | 1 | 3 | ||
NaCN | Sodium Cyanide | 1.171 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.157 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.176 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.155 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.172 | 2 | 3 |
NCO- | cyanate | 1.185 | 1 | 2 |
NCO | isocyanato radical | 1.221 | 1 | 2 |
CNO- | fulminate | 1.178 | 1 | 2 |
SCN | thiocyanato radical | 1.174 | 1 | 3 |
CNF | iso cyanogen fluoride | 1.171 | 1 | 2 |
BrCN | Cyanogen bromide | 1.152 | 1 | 2 |
HCCN | cyanomethylene | 1.204 | 2 | 3 |
HCNO | fulminic acid | 1.155 | 2 | 3 |
HNCNH | diiminomethane | 1.218 | 1 | 2 |
1.218 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.153 | 2 | 3 |
CH3CN | Acetonitrile | 1.148 | 2 | 3 |
CH3CN+ | Acetonitrile cation | 1.204 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.200 | 1 | 2 |
1.459 | 1 | 3 | ||
HNCNH2+ | diiminomethane, protonated | 1.154 | 1 | 2 |
1.278 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.406 | 1 | 2 |
1.145 | 1 | 3 | ||
NH2CNH+ | cyanamide, cn protonated | 1.145 | 1 | 2 |
1.283 | 1 | 3 | ||
CHONH2 | formamide | 1.356 | 1 | 3 |
CH2NOH | formaldoxime | 1.264 | 1 | 2 |
CH3NO | nitrosomethane | 1.480 | 1 | 2 |
CNOH3 | 1,2-oxaziridine | 1.433 | 1 | 2 |
HOCHNH | hydroxymethylimine | 1.259 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.262 | 1 | 2 |
CH3CHN | methylmethaniminyl radical | 1.241 | 1 | 3 |
H2CONH2+ | protonated formamide | 1.295 | 1 | 3 |
NH2CHOH+ | Formamide, O-protonated | 1.295 | 1 | 3 |
CH2NCH3 | N-methylmethanimine | 1.448 | 1 | 2 |
1.258 | 2 | 3 | ||
CH3CHNH | ethanimine | 1.266 | 2 | 3 |
C2H6N+ | aziridine, protonated | 1.498 | 1 | 2 |
1.498 | 1 | 3 | ||
C2N2 | Cyanogen | 1.151 | 1 | 3 |
1.151 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.239 | 1 | 3 |
1.239 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.271 | 1 | 2 |
1.156 | 3 | 4 | ||
1.337 | 2 | 3 | ||
C3H3N+ | acrylonitrile cation | 1.172 | 1 | 2 |
CH3NO2 | Methane, nitro- | 1.498 | 1 | 2 |
CH3NCO | methylisocyante | 1.439 | 1 | 2 |
1.195 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.424 | 2 | 3 |
NH2CONH2 | Urea | 1.372 | 1 | 3 |
1.372 | 1 | 4 | ||
C2H5CN | ethyl cyanide | 1.149 | 3 | 4 |
CH5N3 | Guanidine | 1.275 | 1 | 2 |
1.394 | 1 | 3 | ||
1.389 | 1 | 4 | ||
CH7N3 | triaminomethane | 1.458 | 1 | 3 |
1.458 | 1 | 4 | ||
1.458 | 1 | 5 | ||
CH3NHNHCH3 | dimethyl hydrazine | 1.459 | 1 | 3 |
1.459 | 2 | 4 | ||
C2H2N2O | Furazan | 1.299 | 2 | 4 |
1.299 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.304 | 2 | 4 |
C3H4N2 | 4H-Imidazole | 1.277 | 2 | 3 |
1.455 | 3 | 4 | ||
1.426 | 1 | 2 | ||
1.282 | 1 | 5 | ||
C3H7NO | dimethylformamide | 1.359 | 1 | 3 |
1.450 | 3 | 4 | ||
1.446 | 3 | 5 | ||
C2H2N4 | sym-tetrazine | 1.332 | 1 | 3 |
1.332 | 2 | 5 | ||
1.332 | 2 | 6 | ||
C6H13N | cyclohexanamine | 1.466 | 4 | 7 |
C6H12N2 | Triethylenediamine | 1.469 | 1 | 3 |
1.469 | 1 | 4 | ||
1.469 | 1 | 5 | ||
1.469 | 2 | 6 | ||
1.469 | 2 | 7 | ||
1.469 | 2 | 8 |