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 | 1.821 | 0.726 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.860 | 0.705 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.531 | 0.376 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.114 | 0.216 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.126 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.126 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.703 | 0.106 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.703 | 0.106 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.994 | -0.084 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.075 | -0.080 |