Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.283 | 0.296 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.735 | 0.266 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.333 | 0.255 |
ICl | Iodine monochloride | rClI | 2.321 | 2.556 | 0.235 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.655 | 0.223 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.548 | 0.136 |
IF | Iodine monofluoride | rFI | 1.910 | 2.022 | 0.112 |
BF | Boron monofluoride | rBF | 1.267 | 1.376 | 0.109 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.298 | 0.090 |
LiH | Lithium Hydride | rLiH | 1.595 | 1.665 | 0.070 |
AlF3 | Aluminum trifluoride | rAlF | 1.630 | 1.698 | 0.068 |
NO | Nitric oxide | rNO | 1.154 | 1.220 | 0.066 |
NO | Nitric oxide | rNO | 1.154 | 1.220 | 0.066 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.150 | -0.063 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.150 | -0.063 |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.369 | 0.062 |
H2CO | Formaldehyde | rCO | 1.205 | 1.264 | 0.059 |
C3H6 | Cyclopropane | rCC | 1.501 | 1.557 | 0.056 |
CO | Carbon monoxide | rCO | 1.128 | 1.181 | 0.053 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.150 | 0.052 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.150 | 0.052 |