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) | ||
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Experimental | Calculated | Difference | |||
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.388 | 0.289 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.094 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.094 | -0.118 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.967 | -0.112 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.159 | 0.078 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.142 | -0.070 |
C3H5 | Allyl radical | rCC | 1.428 | 1.371 | -0.057 |
KOH | Potassium hydroxide | rOH | 0.912 | 0.964 | 0.052 |
C5H6 | Propellane | rCC | 1.596 | 1.545 | -0.051 |