Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.819 | 0.724 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.815 | 0.720 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.834 | 0.679 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.517 | 0.428 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.515 | 0.426 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.517 | 0.425 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.515 | 0.423 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.486 | 0.331 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.515 | -0.305 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.517 | -0.303 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.819 | 0.291 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.815 | 0.287 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.100 | 0.202 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.090 | -0.123 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.090 | -0.123 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.716 | 0.119 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.716 | 0.119 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.074 | -0.081 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.727 | 0.054 |