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 | 1.433 | 0.358 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.176 | 0.873 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.097 | -0.433 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.409 | 0.310 |
ZnS | Zinc sulfide | rSZn | 2.046 | 2.170 | 0.123 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.228 | 3.143 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.435 | 2.348 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.268 | 0.792 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.832 | 0.745 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.783 | 0.685 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.515 | 0.445 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.094 | -0.421 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.518 | 0.218 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.674 | 0.467 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.751 | -0.113 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.270 | -0.180 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.831 | -0.269 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.436 | 0.678 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.493 | 0.173 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.260 | 0.220 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.073 | -0.167 |
HSSSH | trisulfane | rHS | 1.344 | 2.090 | 0.746 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 5.092 | 2.632 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.230 | -0.170 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.104 | -0.116 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.186 | 1.296 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.485 | -0.216 |