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 | 1.415 | 0.340 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.111 | -0.419 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.389 | 0.290 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.242 | 3.157 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.408 | 2.321 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.272 | 0.796 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.855 | 0.768 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.803 | 0.705 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.504 | 0.434 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.111 | -0.404 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.504 | 0.204 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.698 | 0.492 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.216 | -0.234 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.332 | 0.222 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.898 | 0.193 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.240 | -0.186 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.376 | -0.382 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.543 | 0.223 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.282 | 0.242 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.092 | -0.148 |
HSSSH | trisulfane | rHS | 1.344 | 2.077 | 0.733 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.538 | 0.383 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.216 | -0.184 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.084 | -0.136 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.385 | -0.505 |