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 | 1.425 | 0.350 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.105 | -0.425 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.042 | 0.220 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.250 | 3.165 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.438 | 2.351 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.276 | 0.800 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.840 | 0.753 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.792 | 0.694 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.772 | 0.674 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.517 | 0.447 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.105 | -0.410 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.720 | 0.513 |
HClO4 | perchloric acid | rOCl | 1.641 | 1.742 | 0.101 |
ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.705 | 0.107 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.269 | 0.188 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.696 | 0.102 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.389 | 0.119 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.231 | -0.219 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.492 | -0.608 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.886 | 0.121 |
Cu2 | Copper diatomic | rCuCu | 2.220 | 2.009 | -0.211 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.944 | 0.240 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.261 | -0.165 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.682 | 0.362 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.863 | 0.105 |
ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.954 | 0.114 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.297 | 0.257 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.098 | -0.142 |
HSSSH | trisulfane | rHS | 1.344 | 2.098 | 0.754 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.134 | 0.132 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.566 | 0.129 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.609 | 0.454 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.489 | 0.171 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.233 | -0.167 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.094 | -0.126 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.499 | -0.392 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.497 | -0.204 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.434 | 0.133 |