Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/LANL2DZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.470 | 0.109 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H2 | Acetylene | 1.222 |
Highest value | C6H12N2 | Triethylenediamine | 1.579 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H2 | Acetylene | 1.222 | 1 | 2 |
C2H4 | Ethylene | 1.348 | 1 | 2 |
C2H6 | Ethane | 1.543 | 1 | 2 |
C3H5 | Allyl radical | 1.401 | 1 | 3 |
1.401 | 1 | 4 | ||
C3H6 | Cyclopropane | 1.533 | 1 | 2 |
1.533 | 1 | 3 | ||
1.533 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.513 | 1 | 2 |
1.349 | 2 | 3 | ||
C6H12N2 | Triethylenediamine | 1.579 | 3 | 6 |
1.579 | 4 | 8 | ||
1.579 | 5 | 7 |