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/aug-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 |
---|---|
1.274 | 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 | 1.171 | 1 | 2 |
HCN | Hydrogen cyanide | 1.153 | 1 | 3 |
HNC+ | hydrogen isocyanide cation | 1.133 | 1 | 2 |
CH2NH | Methanimine | 1.268 | 1 | 2 |
CH2NH+ | Methanimine cation | 1.225 | 1 | 2 |
CHNH2 | aminomethylene | 1.308 | 1 | 2 |
CH3NH2 | methyl amine | 1.462 | 1 | 2 |
CNN | Diazocarbene | 1.229 | 1 | 2 |
AlCN | Aluminum monocyanide | 1.165 | 2 | 3 |
AlNC | Aluminum isocyanide | 1.180 | 2 | 3 |
BrCN | Cyanogen bromide | 1.160 | 1 | 2 |
HCNO | fulminic acid | 1.162 | 2 | 3 |
HNCNH | diiminomethane | 1.221 | 1 | 2 |
1.221 | 1 | 3 | ||
CH2N2 | diazirine | 1.478 | 1 | 2 |
1.478 | 1 | 3 | ||
CH2NN | diazomethane | 1.296 | 1 | 2 |
CH3CN- | acetonitrile anion | 1.157 | 2 | 3 |
CH3CN | Acetonitrile | 1.156 | 2 | 3 |
CHONH2 | formamide | 1.356 | 1 | 3 |
CHSNH2 | thioformamide | 1.340 | 1 | 3 |
NHCHSH | Methanimidothioic acid | 1.267 | 1 | 2 |
HNCCNH | Ethenediimine | 1.244 | 1 | 3 |
1.244 | 2 | 4 | ||
H2CNCN | cyanamide, methylene | 1.275 | 1 | 2 |
1.162 | 3 | 4 | ||
1.340 | 2 | 3 | ||
HOCH2CN | cyanomethanol | 1.156 | 2 | 7 |
CH3NCO | methylisocyante | 1.439 | 1 | 2 |
1.199 | 2 | 3 | ||
C2H3NO | Nitrosoethylene | 1.420 | 2 | 3 |
NH2CONH2 | Urea | 1.370 | 1 | 3 |
1.370 | 1 | 4 | ||
C2H5CN | ethyl cyanide | 1.156 | 3 | 4 |
CH3CHNOH | Acetaldoxime | 1.273 | 2 | 3 |
HCONHCH3 | N-methylformamide | 1.351 | 1 | 3 |
1.452 | 3 | 4 | ||
C2H2N2O | Furazan | 1.305 | 2 | 4 |
1.305 | 3 | 5 | ||
C3H3NO | Isoxazole | 1.308 | 2 | 4 |
C3H3NS | Thiazole | 1.301 | 2 | 4 |
1.369 | 4 | 5 | ||
C4H5N | Pyrrole | 1.370 | 1 | 3 |
1.370 | 1 | 4 | ||
NH(C2H5)2 | diethylamine | 1.456 | 1 | 2 |
1.456 | 1 | 3 | ||
CH(CN)3 | tricyanomethane | 1.154 | 3 | 6 |
1.154 | 4 | 7 | ||
1.154 | 5 | 8 | ||
HN=C=C(CN)2 | Dicyanoketenimine | 1.199 | 2 | 3 |
1.159 | 4 | 6 | ||
1.159 | 5 | 7 |