Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/cc-pCVDZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.358 | 0.097 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | C2 | Carbon diatomic | 1.251 |
Highest value | C2H6 | Ethane | 1.525 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
C2 | Carbon diatomic | 1.251 | 1 | 2 |
C2H4 | Ethylene | 1.320 | 1 | 2 |
C2H6 | Ethane | 1.525 | 1 | 2 |
CH2CCH2 | allene | 1.299 | 1 | 2 |
1.299 | 1 | 3 | ||
C2H4O | Ethylene oxide | 1.454 | 2 | 3 |