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 | 1.841 | 0.746 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.837 | 0.742 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.888 | 0.733 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.597 | 0.442 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.526 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.525 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.526 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.525 | 0.433 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.841 | 0.313 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.837 | 0.309 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.136 | 0.238 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.099 | -0.114 |