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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 | 1.426 | 0.351 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.207 | 3.122 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.415 | 2.328 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.256 | 0.780 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.825 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.758 | 0.660 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.088 | -0.427 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.672 | 0.111 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.680 | -0.102 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.241 | -0.209 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.881 | 0.123 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.423 | 0.103 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.279 | 0.239 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.088 | -0.152 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.513 | 2.053 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.242 | -0.158 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.105 | -0.115 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.536 | 0.646 |