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 | 1.405 | 0.330 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.191 | 3.106 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.391 | 2.304 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.241 | 0.765 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.820 | 0.733 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.766 | 0.668 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.748 | 0.650 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.083 | -0.432 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.500 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.502 | 0.202 |
NaH | sodium hydride | rNaH | 1.887 | 1.767 | -0.120 |
VO | Vanadium monoxide | rVO | 1.589 | 1.489 | -0.101 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.499 | 0.145 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.079 | -0.102 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.623 | 0.163 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.575 | 0.420 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.157 | -0.243 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.022 | -0.198 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.157 | -0.103 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.965 | -0.114 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.169 | 0.279 |