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 | |||
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.251 | 0.263 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.656 | 0.224 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.682 | 0.213 |
ICl | Iodine monochloride | rClI | 2.321 | 2.534 | 0.213 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.230 | 0.151 |
IF | Iodine monofluoride | rFI | 1.910 | 2.031 | 0.121 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.510 | 0.099 |
BF | Boron monofluoride | rBF | 1.267 | 1.357 | 0.091 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.290 | 0.082 |
NO | Nitric oxide | rNO | 1.154 | 1.234 | 0.080 |
NO | Nitric oxide | rNO | 1.154 | 1.234 | 0.080 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.705 | 0.075 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.338 | 0.064 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.151 | -0.062 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.151 | -0.062 |
H2CO | Formaldehyde | rCO | 1.205 | 1.265 | 0.060 |
C3H6 | Cyclopropane | rCC | 1.501 | 1.557 | 0.056 |
CO | Carbon monoxide | rCO | 1.128 | 1.182 | 0.053 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.151 | 0.053 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.151 | 0.053 |
CH2CHCH3 | Propene | rCC | 1.488 | 1.540 | 0.052 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.359 | 0.052 |
CO2 | Carbon dioxide | rCO | 1.162 | 1.213 | 0.051 |