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 | 1.103 | -0.427 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.415 | 0.316 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.043 | 0.221 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.247 | 3.162 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.436 | 2.349 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.275 | 0.799 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.839 | 0.752 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.791 | 0.693 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.769 | 0.671 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.517 | 0.447 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.104 | -0.411 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.512 | 0.212 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.718 | 0.511 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.696 | 0.102 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.231 | -0.219 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.878 | 0.113 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.947 | 0.242 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.260 | -0.166 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.681 | 0.361 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.878 | 0.120 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.609 | 0.454 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.490 | 0.172 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.233 | -0.167 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.094 | -0.126 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.703 | 0.100 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.435 | 0.134 |