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 | 1.834 | 0.739 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.830 | 0.735 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.852 | 0.697 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.525 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.525 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.538 | 0.383 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.834 | 0.306 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.830 | 0.302 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.115 | 0.217 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.741 | 0.145 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.741 | 0.145 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.095 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.095 | -0.118 |