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 | |||
O2 | Oxygen diatomic | rOO | 1.208 | 1.331 | 0.124 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.181 | 0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.127 | -0.086 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.127 | -0.086 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.497 | 0.085 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.674 | 0.079 |
ICl | Iodine monochloride | rClI | 2.321 | 2.397 | 0.076 |
NaH | sodium hydride | rNaH | 1.887 | 1.956 | 0.069 |
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 |
BF | Boron monofluoride | rBF | 1.267 | 1.320 | 0.053 |
IF | Iodine monofluoride | rFI | 1.910 | 1.961 | 0.051 |