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 | 1.837 | 0.742 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.833 | 0.738 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.867 | 0.712 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.525 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.525 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.545 | 0.390 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.837 | 0.309 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.833 | 0.305 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.128 | 0.230 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.759 | 0.162 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.759 | 0.162 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.110 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.759 | 0.062 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.759 | 0.062 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.728 | 0.055 |