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 | 1.825 | 0.730 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.862 | 0.707 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.549 | 0.394 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.121 | 0.223 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.736 | 0.139 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.736 | 0.139 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.697 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.101 | -0.111 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.101 | -0.111 |