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 | 2.181 | 0.193 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.604 | 0.172 |
ICl | Iodine monochloride | rClI | 2.321 | 2.473 | 0.152 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.605 | 0.136 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.174 | 0.095 |
IF | Iodine monofluoride | rFI | 1.910 | 2.004 | 0.094 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.131 | -0.082 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.131 | -0.082 |
HFCO | formyl fluoride | rCF | 1.338 | 1.404 | 0.066 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.691 | 0.061 |
DS | Mercapto-d | rSD | 1.341 | 1.400 | 0.059 |
BF | Boron monofluoride | rBF | 1.267 | 1.323 | 0.057 |
DCl | Hydrochloric acid-d | rDCl | 1.275 | 1.330 | 0.055 |
D2S | Hydrogen sulfide-d2 | rDS | 1.336 | 1.391 | 0.054 |
HCl | Hydrogen chloride | rHCl | 1.275 | 1.329 | 0.054 |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.169 | 0.052 |