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 | |||
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.099 | -0.431 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.417 | 0.318 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.689 | 0.482 |
KH | Potassium hydride | rKH | 2.243 | 2.347 | 0.105 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.243 | -0.207 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.161 | 0.403 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.526 | 0.206 |
CrH | Chromium hydride | rHCr | 1.655 | 1.806 | 0.151 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.273 | 0.118 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.532 | 0.214 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.231 | -0.169 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.109 | -0.111 |