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 | 1.423 | 0.348 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.198 | 0.895 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.094 | -0.436 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.411 | 0.312 |
ZnS | Zinc sulfide | rSZn | 2.046 | 2.174 | 0.127 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.210 | 3.125 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.422 | 2.335 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.261 | 0.785 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.827 | 0.740 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.777 | 0.679 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.759 | 0.661 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.511 | 0.441 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.092 | -0.423 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.693 | 0.486 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.262 | -0.188 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.650 | -0.450 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.854 | 0.150 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.296 | -0.130 |
NaO | sodium monoxide | rONa | 2.052 | 1.940 | -0.111 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.843 | 1.085 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.621 | 0.301 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.289 | 0.249 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.087 | -0.153 |
HSSSH | trisulfane | rHS | 1.344 | 2.110 | 0.767 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.229 | -0.171 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.087 | -0.133 |