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 | 1.422 | 0.347 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.417 | 0.318 |
CH3CHCHCH3 | 2-Butene, (Z)- | rCC | 1.346 | 3.172 | 1.826 |
CH3CHCHCH3 | 2-Butene, (Z)- | rCC | 1.506 | 2.550 | 1.044 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.228 | 3.143 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.423 | 2.336 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.267 | 0.791 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.839 | 0.752 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.788 | 0.690 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.766 | 0.668 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.512 | 0.442 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.513 | 0.213 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.703 | 0.496 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.250 | -0.200 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.914 | 0.149 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.000 | -0.100 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.890 | 0.186 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.274 | -0.152 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.565 | 0.245 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.001 | 0.243 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.295 | 0.255 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.099 | -0.141 |
HSSSH | trisulfane | rHS | 1.344 | 2.083 | 0.739 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.229 | -0.171 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.092 | -0.128 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.502 | -0.388 |