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 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.821 | 0.726 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.850 | 0.695 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.519 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.519 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.518 | 0.426 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.509 | 0.354 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.519 | -0.301 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.109 | 0.211 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.727 | 0.130 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.727 | 0.130 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.122 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.091 | -0.122 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.094 | -0.061 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.732 | 0.059 |