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 | 1.440 | 0.365 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.105 | -0.425 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.422 | 0.323 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.255 | 3.170 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.454 | 2.367 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.282 | 0.806 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.846 | 0.759 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.796 | 0.698 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.781 | 0.683 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.524 | 0.454 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.101 | -0.414 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.529 | 0.229 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.709 | 0.502 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.293 | -0.157 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.254 | 0.154 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.030 | 0.272 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.480 | 0.160 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.318 | 0.278 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.117 | -0.123 |
HSSSH | trisulfane | rHS | 1.344 | 2.108 | 0.764 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.676 | 2.216 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.281 | -0.119 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.203 | 0.124 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.009 | 1.119 |