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 | 1.816 | 0.721 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.813 | 0.718 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.818 | 0.663 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.515 | 0.426 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.513 | 0.424 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.515 | 0.423 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.513 | 0.421 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.485 | 0.330 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.513 | -0.307 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.515 | -0.305 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.816 | 0.288 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.813 | 0.285 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.094 | 0.196 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.125 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.715 | 0.118 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.715 | 0.118 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.070 | -0.085 |