Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/aug-cc-pVQZ
18 | ||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||
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12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
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 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.107 |
Highest value | CH3NH3+ | protonated methylamine | 1.500 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN- | cyanide anion | 1.187 | 1 | 2 |
CN | Cyano radical | 1.123 | 1 | 2 |
CN+ | Cyano cation | 1.215 | 1 | 2 |
HCN | Hydrogen cyanide | 1.164 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.192 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.107 | 1 | 2 |
H2CN | Dihydrogen cyanide radical | 1.210 | 1 | 2 |
H2CN+ | hydrocyanonium cation | 1.190 | 1 | 2 |
CNH2 | Aminomethylidyne radical | 1.291 | 1 | 2 |
CNH2+ | N-protonated hydrogen isocyanide | 1.242 | 1 | 2 |
HCNH | methyleneazane | 1.209 | 1 | 2 |
HCNH+ | N-protonated HCN | 1.141 | 1 | 2 |
CH2NH | Methanimine | 1.273 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.217 | 1 | 2 |
CHNH2 | aminomethylene | 1.307 | 1 | 2 |
CH2NH2+ | methyleneamine cation | 1.273 | 1 | 2 |
CH3NH2 | methyl amine | 1.460 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.419 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.494 | 1 | 2 |
CH3NH3+ | protonated methylamine | 1.500 | 1 | 2 |
NCN | Cyanoimidogen | 1.209 | 1 | 2 |
1.209 | 1 | 3 | ||
LiCN | lithium cyanide | 1.184 | 2 | 3 |
CN2 | 3H-Diazirin-3-ylidene | 1.392 | 1 | 2 |
1.392 | 1 | 3 | ||
NaCN | Sodium Cyanide | 1.187 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.177 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.187 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.156 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.184 | 2 | 3 |
NCO | isocyanato radical | 1.245 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.183 | 1 | 2 |
BrCN | Cyanogen bromide | 1.173 | 1 | 2 |
HCCN | cyanomethylene | 1.164 | 2 | 3 |
HCNO | fulminic acid | 1.174 | 2 | 3 |
HNCNH | diiminomethane | 1.225 | 1 | 2 |
1.225 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.168 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.204 | 1 | 2 |
1.452 | 1 | 3 | ||
HNCNH2+ | diiminomethane, protonated | 1.157 | 1 | 2 |
1.285 | 1 | 3 | ||
CHONH2 | formamide | 1.355 | 1 | 3 |
CH2NOH | formaldoxime | 1.274 | 1 | 2 |
CH3NO | nitrosomethane | 1.470 | 1 | 2 |
CNOH3 | 1,2-oxaziridine | 1.433 | 1 | 2 |
HOCHNH | hydroxymethylimine | 1.266 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.273 | 1 | 2 |
CH3CHN | methylmethaniminyl radical | 1.217 | 1 | 3 |
H2CONH2+ | protonated formamide | 1.294 | 1 | 3 |
NH2CHOH+ | Formamide, O-protonated | 1.293 | 1 | 3 |
C2N2 | Cyanogen | 1.173 | 1 | 3 |
1.173 | 2 | 4 | ||
HNCCNH | Ethenediimine | 1.250 | 1 | 3 |
1.250 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.280 | 1 | 2 |
1.173 | 3 | 4 | ||
1.348 | 2 | 3 | ||
C3H3N+ | acrylonitrile cation | 1.143 | 1 | 2 |
CH3NO2 | Methane, nitro- | 1.482 | 1 | 2 |
CH3NCO | methylisocyante | 1.439 | 1 | 2 |
1.206 | 2 | 3 | ||
NH2CONH2 | Urea | 1.368 | 1 | 3 |
1.368 | 1 | 4 | ||
C2H5CN | ethyl cyanide | 1.168 | 3 | 4 |
CH5N3 | Guanidine | 1.279 | 1 | 2 |
1.391 | 1 | 3 | ||
1.386 | 1 | 4 | ||
CH7N3 | triaminomethane | 1.452 | 1 | 3 |
1.452 | 1 | 4 | ||
1.452 | 1 | 5 | ||
C2H2N2O | Furazan | 1.322 | 2 | 4 |
1.322 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.321 | 2 | 4 |
C3H4N2 | 4H-Imidazole | 1.287 | 2 | 3 |
1.452 | 3 | 4 | ||
1.424 | 1 | 2 | ||
1.292 | 1 | 5 |