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 | |||
S4 | Sulfur tetramer | rSS | 2.155 | 2.846 | 0.691 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.590 | 0.435 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.590 | 0.435 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.258 | 0.218 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.112 | 0.214 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.074 | -0.166 |
S3 | Sulfur trimer | rSS | 1.917 | 2.082 | 0.165 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.757 | 0.161 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.757 | 0.161 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.998 | -0.080 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.757 | 0.061 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.757 | 0.061 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.373 | 0.056 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.680 | 0.055 |