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 | |||
CaH | Calcium monohydride | rCaH | 2.003 | 2.216 | 0.213 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.215 | 0.213 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.635 | 0.199 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.012 | 0.190 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.012 | 0.190 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.331 | 0.124 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.190 | 0.111 |
CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.080 | 0.104 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.497 | 0.085 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.127 | -0.085 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.127 | -0.085 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.674 | 0.079 |
CH3I | methyl iodide | rCI | 2.136 | 2.212 | 0.077 |
CH3I | methyl iodide | rCI | 2.136 | 2.212 | 0.077 |
ICl | Iodine monochloride | rClI | 2.321 | 2.397 | 0.076 |
NO | Nitric oxide | rNO | 1.154 | 1.218 | 0.065 |
NO | Nitric oxide | rNO | 1.154 | 1.218 | 0.065 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.045 | 0.057 |
CaOH | Calcium monohydroxide | rOH | 0.930 | 0.986 | 0.056 |
BF | Boron monofluoride | rBF | 1.267 | 1.320 | 0.053 |
IF | Iodine monofluoride | rFI | 1.910 | 1.962 | 0.052 |