Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.428 | 0.353 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.104 | -0.426 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.421 | 0.322 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.245 | 3.160 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.435 | 2.348 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.275 | 0.799 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.843 | 0.756 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.795 | 0.697 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.514 | 0.444 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.103 | -0.412 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.516 | 0.216 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.742 | 0.536 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.187 | 0.106 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.903 | 0.121 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.064 | 0.306 |
FSN | Thiazyl fluoride | rFS | 1.643 | 1.766 | 0.123 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.341 | 0.186 |