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 | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 2.027 | -0.956 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.438 | 0.363 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.185 | 0.882 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.106 | -0.424 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.411 | 0.312 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.255 | 3.170 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.453 | 2.366 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.281 | 0.805 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.847 | 0.760 |
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 | 1.522 | 0.452 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.104 | -0.411 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.524 | 0.224 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.704 | 0.497 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.832 | 1.862 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.282 | -0.168 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.752 | -0.348 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.166 | 0.408 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.506 | 0.186 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.313 | 0.273 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.108 | -0.132 |
HSSSH | trisulfane | rHS | 1.344 | 2.103 | 0.759 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.989 | 2.529 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.270 | -0.130 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.205 | 0.126 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.409 | 1.519 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.327 | -0.374 |