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 |
LSDA/6-311+G(3df,2p)
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.28 | 1.29 | 1.30 | 1.31 | 1.32 | 1.33 | 1.34 | 1.35 | 1.36 | 1.37 | 1.38 | 1.39 | 1.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.327 | 0.028 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CFCl | chlorofluoromethylene | 1.289 |
Highest value | CH3CHFCH3 | 2-Fluoropropane | 1.391 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2F | fluoromethyl radical | 1.320 | 1 | 2 |
CFCl | chlorofluoromethylene | 1.289 | 1 | 2 |
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 1.320 | 2 | 4 |
CHFCHCl | (E)-1-chloro-2-fluoroethene | 1.326 | 2 | 4 |
C2H2ClF | 1-chloro-1-fluoroethylene | 1.318 | 1 | 3 |
CH3CHFCH3 | 2-Fluoropropane | 1.391 | 1 | 2 |
CH2FCH2CH3 | 1-Fluoropropane | 1.377 | 1 | 4 |
C3F6 | hexafluoropropene | 1.299 | 1 | 4 |
1.296 | 1 | 5 | ||
1.323 | 2 | 6 | ||
1.327 | 3 | 7 | ||
1.334 | 3 | 8 | ||
1.334 | 3 | 9 |