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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 | 1.427 | 0.352 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.208 | 3.123 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.416 | 2.329 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.256 | 0.780 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.826 | 0.739 |
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 | 1.512 | 0.212 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.674 | 0.113 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.242 | -0.208 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.880 | 0.122 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.423 | 0.103 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.588 | -0.100 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.280 | 0.240 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.089 | -0.151 |
HSSSH | trisulfane | rHS | 1.344 | 2.073 | 0.730 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.523 | 2.063 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.244 | -0.156 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.115 | -0.105 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.524 | 0.633 |