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 | |||
CH3CHNOH | Acetaldoxime | rOH | 0.956 | 2.816 | 1.860 |
CH3CHNOH | Acetaldoxime | rCH | 1.085 | 2.092 | 1.007 |
CH3CHNOH | Acetaldoxime | rNO | 1.408 | 2.267 | 0.859 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.427 | 0.352 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.203 | 0.900 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.100 | -0.430 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.414 | 0.315 |
CH3CHCHCH3 | 2-Butene, (Z)- | rCC | 1.506 | 1.102 | -0.404 |
CH3CHCHCH3 | 2-Butene, (Z)- | rCC | 1.346 | 1.102 | -0.244 |
CH3CHCHCH3 | 2-Butene, (E)- | rCC | 1.508 | 3.066 | 1.558 |
CH3CHCHCH3 | 2-Butene, (E)- | rCC | 1.347 | 1.096 | -0.251 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.228 | 3.143 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.435 | 2.348 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.272 | 0.796 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.836 | 0.749 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.788 | 0.690 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.769 | 0.671 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.515 | 0.445 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.517 | 0.217 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.717 | 0.511 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.278 | -0.172 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.536 | 0.436 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.811 | 0.106 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.324 | -0.101 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.339 | 0.581 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.573 | 0.253 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.318 | 0.278 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.114 | -0.126 |
HSSSH | trisulfane | rHS | 1.344 | 2.108 | 0.764 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.250 | -0.150 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.110 | -0.110 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.524 | -0.177 |