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 | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.958 | -1.025 |
C4H10O | Ethanol, 1,1-dimethyl- | rCH | 1.117 | 2.421 | 1.304 |
C4H10O | Ethanol, 1,1-dimethyl- | rCO | 1.446 | 2.161 | 0.715 |
C5H8O | Cyclopentanone | rCH | 1.095 | 2.768 | 1.673 |
C5H8O | Cyclopentanone | rCC | 1.557 | 2.454 | 0.897 |
C5H8O | Cyclopentanone | rCC | 1.504 | 1.761 | 0.257 |
C5H8O | Cyclopentanone | rCO | 1.215 | 1.088 | -0.127 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.412 | 0.337 |
C3H3NO | Oxazole | rCH | 1.073 | 3.151 | 2.078 |
C3H3NO | Oxazole | rCC | 1.353 | 3.144 | 1.791 |
C3H3NO | Oxazole | rCH | 1.075 | 2.198 | 1.123 |
C3H3NO | Oxazole | rCH | 1.075 | 2.143 | 1.068 |
C3H3NO | Oxazole | rCO | 1.357 | 2.235 | 0.878 |
C3H3NO | Oxazole | rCN | 1.395 | 1.075 | -0.320 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.181 | 0.878 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | rCF | 1.340 | 1.664 | 0.324 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.412 | 0.313 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.210 | 3.125 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.409 | 2.322 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.253 | 0.777 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.826 | 0.739 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.756 | 0.658 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.087 | -0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.669 | 0.462 |
H2SO4 | Sulfuric acid | rOH | 0.970 | 2.842 | 1.872 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.676 | 0.115 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.203 | -0.247 |
ArH+ | Argon hydride cation | rArH | 1.292 | 1.441 | 0.149 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.275 | 0.235 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.087 | -0.153 |
HSSSH | trisulfane | rHS | 1.344 | 2.062 | 0.719 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.780 | 0.320 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.611 | 0.456 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.206 | -0.194 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.061 | -0.159 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.138 | 0.248 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.474 | -0.227 |