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 | 1.820 | 0.725 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.852 | 0.697 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.494 | 0.339 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.820 | 0.292 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.109 | 0.211 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.093 | -0.119 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.093 | -0.119 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.708 | 0.111 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.708 | 0.111 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.052 | -0.103 |