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 | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.433 | 0.358 |
C2H2N2O | Furazan | rNO | 1.373 | 1.481 | 0.108 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.101 | -0.429 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.462 | 0.363 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.059 | 0.237 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.861 | 0.147 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.225 | 3.140 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.446 | 2.359 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.281 | 0.805 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.846 | 0.759 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.792 | 0.694 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.537 | 0.467 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.094 | -0.421 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.538 | 0.238 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.668 | 0.461 |
OH- | hydroxide anion | rOH | 0.964 | 1.065 | 0.101 |
KH | Potassium hydride | rKH | 2.243 | 2.345 | 0.102 |
HNO3 | Nitric acid | rNO | 1.406 | 1.527 | 0.121 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.319 | 0.112 |
NF3 | Nitrogen trifluoride | rNF | 1.365 | 1.479 | 0.114 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.293 | 0.212 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.717 | 0.124 |
NCl3 | nitrogen trichloride | rNCl | 1.754 | 1.877 | 0.123 |
O3 | Ozone | rOO | 1.278 | 1.390 | 0.112 |
NO- | nitric oxide anion | rNO | 1.258 | 1.363 | 0.105 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.716 | 0.106 |
NaLi | lithium sodium | rLiNa | 2.889 | 3.027 | 0.138 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.667 | 0.512 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.556 | 0.239 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.182 | 0.103 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.497 | 0.196 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.838 | -0.111 |