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 | 1.823 | 0.728 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.842 | 0.687 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.466 | 0.311 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.823 | 0.295 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.102 | 0.204 |
S3 | Sulfur trimer | rSS | 1.917 | 2.073 | 0.156 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.716 | 0.119 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.716 | 0.119 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.047 | -0.108 |