Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.504 | 0.411 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.121 | -0.092 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.121 | -0.092 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.135 | -0.078 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.135 | -0.078 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.957 | 0.068 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.495 | 0.063 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.495 | 0.063 |
C6H5F | Fluorobenzene | rCF | 1.354 | 1.294 | -0.060 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.945 | 0.056 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.945 | 0.056 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.041 | 0.053 |