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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 | 1.451 | 0.376 |
C2H2N2O | Furazan | rNO | 1.373 | 1.474 | 0.101 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.275 | 0.971 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.463 | 0.364 |
CH3OCl | methyl hypochlorite | rCO | 1.389 | 1.489 | 0.100 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.101 | 0.279 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.220 | 3.135 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.476 | 2.389 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.289 | 0.813 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.841 | 0.754 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.788 | 0.690 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.779 | 0.681 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.550 | 0.480 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.090 | -0.425 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.554 | 0.254 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.644 | 0.437 |
KCl | Potassium Chloride | rKCl | 2.667 | 2.889 | 0.223 |
KH | Potassium hydride | rKH | 2.243 | 2.387 | 0.144 |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.223 | 0.107 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.311 | 0.104 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.717 | 0.123 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.453 | 0.183 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.255 | -0.195 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.000 | -0.100 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.719 | 0.108 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.982 | 0.224 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.522 | 0.202 |
TiH | Titanium monohydride | rHTi | 1.785 | 1.897 | 0.113 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.261 | 0.221 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.076 | -0.164 |
HSSSH | trisulfane | rHS | 1.344 | 2.065 | 0.722 |
CrH | Chromium hydride | rHCr | 1.655 | 1.772 | 0.117 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.810 | 2.350 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.207 | 0.205 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.608 | 0.453 |
TiCl | Titanium Monochloride | rClTi | 2.265 | 2.365 | 0.101 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.597 | 0.279 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.209 | -0.191 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.064 | -0.156 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.181 | 0.102 |
K2 | Potassium diatomic | rKK | 3.905 | 4.186 | 0.281 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.643 | 0.752 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.465 | 0.163 |