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 | 4.192 | 3.107 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.390 | 2.303 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.242 | 0.766 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.821 | 0.734 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.767 | 0.669 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.749 | 0.651 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.084 | -0.431 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.500 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.503 | 0.203 |
NaH | sodium hydride | rNaH | 1.887 | 1.567 | -0.319 |
NaF | sodium fluoride | rNaF | 1.926 | 1.743 | -0.183 |
VO | Vanadium monoxide | rVO | 1.589 | 1.489 | -0.101 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.499 | 0.145 |
NaO | sodium monoxide | rONa | 2.052 | 1.852 | -0.199 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.071 | -0.109 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.609 | 0.149 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.573 | 0.418 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.154 | -0.246 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.019 | -0.201 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.154 | -0.106 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.237 | -0.842 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.167 | 0.277 |