Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
QCISD/6-311+G(3df,2pd)
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 |
---|---|
1.426 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2H2 | Acetylene | 1.204 |
Highest value | C2H6 | Ethane | 1.527 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2H2 | Acetylene | 1.204 | 1 | 2 |
C2H4 | Ethylene | 1.332 | 1 | 2 |
C2H6 | Ethane | 1.527 | 1 | 2 |
C3H6 | Cyclopropane | 1.505 | 1 | 2 |
1.505 | 1 | 3 | ||
1.505 | 2 | 3 | ||
CH2CHCH3 | Propene | 1.501 | 1 | 2 |
1.333 | 2 | 3 |