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 | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.434 | 0.359 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.635 | 0.105 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.253 | 3.168 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.461 | 2.374 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.289 | 0.813 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.847 | 0.760 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.798 | 0.700 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.778 | 0.680 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.529 | 0.459 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.105 | -0.410 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.530 | 0.230 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.647 | 0.102 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.578 | 0.108 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.912 | 0.130 |
Ar2 | Argon diatomic | rArAr | 3.758 | 6.179 | 2.421 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.366 | 0.211 |