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/aug-cc-pVQZ
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 |
---|---|
1.283 | 0.122 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.139 |
Highest value | CH3NH3 | methyl ammonium radical | 1.512 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.171 | 1 | 2 |
HCN | Hydrogen cyanide | 1.154 | 1 | 3 |
HCN+ | hydrogen cyanide cation | 1.218 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.139 | 1 | 2 |
CH2NH | Methanimine | 1.270 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.229 | 1 | 2 |
CHNH2 | aminomethylene | 1.311 | 1 | 2 |
CH3NH2 | methyl amine | 1.468 | 1 | 2 |
CH3NH3 | methyl ammonium radical | 1.512 | 1 | 2 |
LiCN | lithium cyanide | 1.168 | 2 | 3 |
CNN | Diazocarbene | 1.251 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.166 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.185 | 2 | 3 |
ZnCN | Zinc monocyanide | 1.165 | 2 | 3 |
ZnNC | Zinc isocyanide | 1.181 | 2 | 3 |
NCO | isocyanato radical | 1.230 | 1 | 2 |
CNF | iso cyanogen fluoride | 1.184 | 1 | 2 |
BrCN | Cyanogen bromide | 1.163 | 1 | 2 |
HCNO | fulminic acid | 1.164 | 2 | 3 |
HNCNH | diiminomethane | 1.226 | 1 | 2 |
1.226 | 1 | 3 | ||
CH3CN | Acetonitrile | 1.158 | 2 | 3 |
HCNCH2+ | 2H-Azirine cation | 1.210 | 1 | 2 |
1.467 | 1 | 3 | ||
NH3CN+ | cyanamide, amine protonated | 1.411 | 1 | 2 |
1.155 | 1 | 3 | ||
NH2CNH+ | cyanamide, cn protonated | 1.153 | 1 | 2 |
1.285 | 1 | 3 | ||
HOCHNH | hydroxymethylimine | 1.263 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.271 | 1 | 2 |
NH2CHOH+ | Formamide, O-protonated | 1.301 | 1 | 3 |
C2H6N+ | aziridine, protonated | 1.501 | 1 | 2 |
1.501 | 1 | 3 | ||
HNCCNH | Ethenediimine | 1.248 | 1 | 3 |
1.248 | 2 | 4 | ||
CH3NO2 | Methane, nitro- | 1.511 | 1 | 2 |
CH3NCO | methylisocyante | 1.444 | 1 | 2 |
1.205 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.430 | 2 | 3 |
C2H5CN | ethyl cyanide | 1.159 | 3 | 4 |
CH7N3 | triaminomethane | 1.464 | 1 | 3 |
1.464 | 1 | 4 | ||
1.464 | 1 | 5 | ||
C2H2N2O | Furazan | 1.310 | 2 | 4 |
1.310 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.314 | 2 | 4 |