Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.409 | 0.334 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.202 | 3.117 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.404 | 2.317 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.249 | 0.773 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.825 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.771 | 0.673 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.754 | 0.656 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.506 | 0.436 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.086 | -0.429 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.508 | 0.208 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.500 | 0.146 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.726 | 0.266 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.585 | 0.430 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.191 | -0.209 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.052 | -0.168 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.188 | 0.298 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.463 | -0.238 |