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 | 1.436 | 0.361 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.214 | 0.911 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.099 | -0.431 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.423 | 0.324 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.243 | 3.158 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.456 | 2.369 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.280 | 0.804 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.834 | 0.747 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.785 | 0.687 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.526 | 0.456 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.098 | -0.417 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.525 | 0.225 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.719 | 0.513 |
ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.719 | 0.121 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.196 | 0.115 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.310 | 0.270 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.104 | -0.136 |
HSSSH | trisulfane | rHS | 1.344 | 2.112 | 0.769 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.561 | 0.101 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.251 | -0.149 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.115 | -0.105 |