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 | |||
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.805 | 1.835 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.829 | 0.734 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.825 | 0.730 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.863 | 0.708 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.612 | 0.457 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.608 | 0.453 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.525 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.525 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.225 | 0.403 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.829 | 0.301 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.123 | 0.225 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.761 | 0.164 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.761 | 0.164 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.112 | -0.101 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.175 | 0.097 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.392 | 0.074 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.761 | 0.064 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.761 | 0.064 |