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 | |||
CO2 | Carbon dioxide | rCO | 1.162 | 1.266 | 0.104 |
NH2CN | cyanamide | rCN | 1.347 | 1.451 | 0.104 |
CO | Carbon monoxide | rCO | 1.128 | 1.234 | 0.105 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.159 | 0.337 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.629 | 0.197 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.053 | -0.117 |
NaBr | Sodium Bromide | rNaBr | 2.502 | 2.318 | -0.184 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.123 | 0.135 |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.764 | 0.219 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | 1.764 | 0.118 |
CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.086 | 0.110 |
CaF | Calcium monofluoride | rFCa | 1.967 | 4.115 | 2.148 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.590 | 0.154 |
CSe | Carbon monoselenide | rCSe | 1.676 | 1.835 | 0.159 |