Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.416 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H2 | Acetylene | 1.200 |
Highest value | C2H6 | Ethane | 1.527 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H2 | Acetylene | 1.200 | 1 | 2 |
C2H4 | Ethylene | 1.330 | 1 | 2 |
C2H6 | Ethane | 1.527 | 1 | 2 |
C3H5 | Allyl radical | 1.376 | 1 | 3 |
1.376 | 1 | 4 | ||
C3H6 | Cyclopropane | 1.506 | 1 | 2 |
1.506 | 1 | 3 | ||
1.506 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.500 | 1 | 2 |
1.331 | 2 | 3 |