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 | 1.445 | 0.370 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.215 | 0.912 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.106 | -0.424 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.423 | 0.324 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.281 | 3.196 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.478 | 2.391 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.294 | 0.818 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.847 | 0.760 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.797 | 0.699 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.779 | 0.681 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.538 | 0.468 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.103 | -0.412 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.539 | 0.239 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.721 | 0.515 |
ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.719 | 0.121 |
LiF | lithium fluoride | rLiF | 1.564 | 1.676 | 0.112 |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.586 | -0.204 |
LiO | lithium oxide | rLiO | 1.688 | 1.796 | 0.108 |
NaLi | lithium sodium | rLiNa | 2.889 | 3.028 | 0.139 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.311 | 0.271 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.104 | -0.136 |
HSSSH | trisulfane | rHS | 1.344 | 2.116 | 0.772 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.947 | 0.274 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.591 | 0.131 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.253 | -0.147 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.115 | -0.105 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.380 | 0.301 |