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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.425 | 0.350 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.155 | 0.852 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.089 | -0.441 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.396 | 0.297 |
ZnS | Zinc sulfide | rSZn | 2.046 | 2.164 | 0.117 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.199 | 3.114 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.414 | 2.327 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.820 | 0.733 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.770 | 0.672 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.504 | 0.434 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.088 | -0.427 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.506 | 0.206 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.651 | 0.444 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.629 | -0.153 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.261 | -0.189 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.841 | -0.259 |
NaO | sodium monoxide | rONa | 2.052 | 1.946 | -0.106 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.473 | 0.715 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.485 | 0.165 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.574 | -0.114 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.261 | 0.221 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.070 | -0.170 |
HSSSH | trisulfane | rHS | 1.344 | 2.075 | 0.732 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.763 | 2.303 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.054 | -0.101 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.219 | -0.181 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.067 | -0.153 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.810 | 0.920 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.265 | -0.436 |