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 |
HSSSH | trisulfane | rHS | 1.344 | 2.063 | 0.719 |
HSSSH | trisulfane | rHS | 1.344 | 2.063 | 0.719 |
HSSSH | trisulfane | rHS | 1.344 | 2.063 | 0.719 |
HSSSH | trisulfane | rHS | 1.344 | 2.063 | 0.719 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.859 | 0.704 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.503 | 0.348 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.274 | 0.234 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.115 | 0.217 |
S3 | Sulfur trimer | rSS | 1.917 | 2.082 | 0.165 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.082 | -0.158 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.717 | 0.121 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.717 | 0.121 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.063 | -0.092 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.651 | -0.071 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.377 | 0.059 |