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 | 1.824 | 0.729 |
HSSSH | trisulfane | rHS | 1.344 | 2.061 | 0.718 |
HSSSH | trisulfane | rHS | 1.344 | 2.061 | 0.718 |
HSSSH | trisulfane | rHS | 1.344 | 2.061 | 0.717 |
HSSSH | trisulfane | rHS | 1.344 | 2.061 | 0.717 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.857 | 0.702 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.500 | 0.345 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.824 | 0.296 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.273 | 0.233 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.112 | 0.214 |
S3 | Sulfur trimer | rSS | 1.917 | 2.079 | 0.162 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.080 | -0.160 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.705 | 0.108 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.705 | 0.108 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.058 | -0.097 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.001 | -0.077 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.657 | -0.065 |
NS | Mononitrogen monosulfide | rNS | 1.497 | 1.442 | -0.055 |