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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 | |||
C3H6O | 2-Propen-1-ol | rOH | 0.960 | 4.042 | 3.082 |
C3H6O | 2-Propen-1-ol | rCH | 1.092 | 3.482 | 2.390 |
C3H6O | 2-Propen-1-ol | rCH | 1.091 | 2.730 | 1.639 |
C3H6O | 2-Propen-1-ol | rCH | 1.078 | 2.481 | 1.403 |
C3H6O | 2-Propen-1-ol | rCH | 1.102 | 2.348 | 1.246 |
C3H6O | 2-Propen-1-ol | rCH | 1.096 | 2.083 | 0.987 |
C3H6O | 2-Propen-1-ol | rCO | 1.428 | 2.074 | 0.646 |
C3H6O | 2-Propen-1-ol | rCC | 1.337 | 1.945 | 0.608 |
C3H6O | 2-Propen-1-ol | rCC | 1.502 | 0.961 | -0.541 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.405 | 0.330 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.088 | -0.442 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.407 | 0.308 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.196 | 3.111 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.391 | 2.304 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.245 | 0.769 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.822 | 0.735 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.769 | 0.671 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.753 | 0.655 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.084 | -0.431 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.501 | 0.431 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.507 | 0.207 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.662 | 0.456 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.674 | 0.113 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.182 | -0.268 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.524 | -0.576 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.261 | 0.221 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.078 | -0.162 |
HSSSH | trisulfane | rHS | 1.344 | 2.065 | 0.721 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.589 | 0.434 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.189 | -0.211 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.049 | -0.171 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.462 | -0.239 |