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 | 1.825 | 0.730 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.821 | 0.726 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.860 | 0.705 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.523 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.521 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.523 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.521 | 0.429 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.504 | 0.349 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.521 | -0.299 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.523 | -0.297 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.115 | 0.217 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.717 | 0.120 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.717 | 0.120 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.096 | -0.116 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.096 | -0.116 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.178 | 0.099 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.063 | -0.092 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.373 | 0.055 |