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 | 1.419 | 0.344 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.095 | -0.435 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.400 | 0.301 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.020 | 0.198 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.215 | 3.130 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.412 | 2.325 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.257 | 0.781 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.825 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.778 | 0.680 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.759 | 0.661 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.503 | 0.433 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.095 | -0.420 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.500 | 0.200 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.679 | 0.472 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.394 | 0.124 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.219 | -0.231 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.520 | -0.580 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.592 | 0.272 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.917 | 0.159 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.278 | 0.238 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.083 | -0.157 |
HSSSH | trisulfane | rHS | 1.344 | 2.072 | 0.728 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.116 | 0.114 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.471 | 0.153 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.220 | -0.180 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.080 | -0.140 |
K2 | Potassium diatomic | rKK | 3.905 | 4.017 | 0.112 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.570 | -0.320 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.409 | 0.108 |