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 | 2.798 | 1.828 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.822 | 0.727 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.856 | 0.701 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.606 | 0.451 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.606 | 0.451 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.226 | 0.404 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.822 | 0.294 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.119 | 0.221 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.760 | 0.163 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.760 | 0.163 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.102 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.760 | 0.063 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.760 | 0.063 |