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 | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.827 | 0.732 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.857 | 0.702 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.580 | 0.425 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.579 | 0.424 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.827 | 0.299 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.272 | 0.232 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.116 | 0.218 |
S3 | Sulfur trimer | rSS | 1.917 | 2.082 | 0.165 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.078 | -0.162 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.741 | 0.144 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.741 | 0.144 |