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 | 1.428 | 0.353 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.192 | 0.889 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.217 | 3.132 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.426 | 2.339 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.259 | 0.783 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.819 | 0.732 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.760 | 0.662 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.510 | 0.210 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.681 | 0.474 |
CuCl | Copper monochloride | rCuCl | 2.051 | 2.183 | 0.132 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.712 | 0.119 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.761 | -0.103 |
LiK | Lithium Potassium | rLiK | 3.270 | 3.371 | 0.101 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.257 | -0.193 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 2.599 | -0.501 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.215 | 0.457 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.526 | 0.206 |
CuH | Copper monohydride | rCuH | 1.463 | 1.654 | 0.191 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.271 | 0.231 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.082 | -0.158 |
HSSSH | trisulfane | rHS | 1.344 | 2.080 | 0.737 |
CrH | Chromium hydride | rHCr | 1.655 | 1.783 | 0.128 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 4.644 | 2.184 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.124 | 0.121 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.569 | 0.132 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.523 | 0.205 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.238 | -0.162 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.112 | -0.108 |
K2 | Potassium diatomic | rKK | 3.905 | 4.096 | 0.191 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.353 | 1.463 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.497 | -0.204 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.415 | 0.113 |