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 | 1.823 | 0.728 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.852 | 0.697 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.519 | 0.430 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.519 | 0.427 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.541 | 0.386 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.519 | -0.301 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.823 | 0.295 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.114 | 0.216 |
S3 | Sulfur trimer | rSS | 1.917 | 2.083 | 0.166 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.734 | 0.137 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.734 | 0.137 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.370 | 0.052 |