Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/cc-pVTZ
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.287 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNC+ | hydrogen isocyanide cation | 1.133 |
Highest value | CH2N2 | diazirine | 1.478 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CN | Cyano radical | 1.172 | 1 | 2 |
HCN | Hydrogen cyanide | 1.153 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.133 | 1 | 2 |
CH2NH | Methanimine | 1.267 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.226 | 1 | 2 |
CHNH2 | aminomethylene | 1.308 | 1 | 2 |
CH3NH2 | methyl amine | 1.462 | 1 | 2 |
CH3NH2+ | methyl amine cation | 1.414 | 1 | 2 |
CNN | Diazocarbene | 1.230 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.166 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.181 | 2 | 3 |
BrCN | Cyanogen bromide | 1.161 | 1 | 2 |
HCNO | fulminic acid | 1.167 | 2 | 3 |
HNCNH | diiminomethane | 1.222 | 1 | 2 |
1.222 | 1 | 3 | ||
CH2N2 | diazirine | 1.478 | 1 | 2 |
1.478 | 1 | 3 | ||
CH2NN | diazomethane | 1.296 | 1 | 2 |
NH2CN | cyanamide | 1.160 | 1 | 2 |
1.343 | 1 | 3 | ||
CH3CN- | acetonitrile anion | 1.213 | 2 | 3 |
CH3CN | Acetonitrile | 1.156 | 2 | 3 |
CH3NO | nitrosomethane | 1.478 | 1 | 2 |
CHSNH2 | thioformamide | 1.340 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.266 | 1 | 2 |
HNCCNH | Ethenediimine | 1.244 | 1 | 3 |
1.244 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.163 | 3 | 4 |
1.275 | 1 | 2 | ||
1.341 | 2 | 3 | ||
HOCH2CN | cyanomethanol | 1.157 | 2 | 7 |
CH3NCO | methylisocyante | 1.439 | 1 | 2 |
1.201 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.422 | 2 | 3 |
NH2CCNH2 | Diaminoacetylene | 1.355 | 1 | 3 |
1.355 | 2 | 4 | ||
NH2CONH2 | Urea | 1.370 | 1 | 3 |
1.370 | 1 | 4 | ||
C2H5CN | ethyl cyanide | 1.157 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.274 | 2 | 3 |
HCONHCH3 | N-methylformamide | 1.351 | 1 | 3 |
1.451 | 3 | 4 | ||
C2H2N2O | Furazan | 1.305 | 2 | 4 |
1.305 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.309 | 2 | 4 |
C3H3NS | Thiazole | 1.301 | 2 | 4 |
1.369 | 4 | 5 | ||
C3H4N2 | 1H-Imidazole | 1.312 | 2 | 4 |
1.374 | 4 | 5 | ||
1.361 | 1 | 2 | ||
1.374 | 1 | 3 | ||
C4H5N | Pyrrole | 1.369 | 1 | 3 |
1.369 | 1 | 4 | ||
NH(C2H5)2 | diethylamine | 1.455 | 1 | 2 |
1.455 | 1 | 3 | ||
CH(CN)3 | tricyanomethane | 1.155 | 3 | 6 |
1.155 | 4 | 7 | ||
1.155 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.199 | 2 | 3 |
1.159 | 4 | 6 | ||
1.159 | 5 | 7 |