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 | 1.840 | 0.745 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.885 | 0.730 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.596 | 0.441 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.526 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.526 | 0.434 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.840 | 0.312 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.134 | 0.236 |
S3 | Sulfur trimer | rSS | 1.917 | 2.087 | 0.170 |