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 | 1.838 | 0.743 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.834 | 0.739 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.883 | 0.728 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.556 | 0.401 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.838 | 0.310 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.834 | 0.306 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.131 | 0.233 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.740 | 0.144 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.740 | 0.144 |