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 | 1.814 | 0.719 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.811 | 0.716 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.838 | 0.683 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.517 | 0.428 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.516 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.517 | 0.425 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.516 | 0.424 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.463 | 0.308 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.516 | -0.304 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.517 | -0.303 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.814 | 0.286 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.811 | 0.283 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.094 | 0.196 |
S4 | Sulfur tetramer | rSS | 2.155 | 1.998 | -0.157 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.086 | -0.127 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.086 | -0.127 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.178 | 0.099 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.681 | 0.084 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.681 | 0.084 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.005 | -0.072 |