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 | 1.427 | 0.352 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.085 | -0.445 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.387 | 0.288 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.171 | 3.086 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.403 | 2.316 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.242 | 0.766 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.806 | 0.719 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.762 | 0.664 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.748 | 0.650 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.082 | -0.433 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.494 | 0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.496 | 0.196 |
CuCl | Copper monochloride | rCuCl | 2.051 | 2.177 | 0.126 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.210 | -0.112 |
HNO2 | Nitrous acid | rNO | 1.442 | 1.341 | -0.101 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.384 | -0.128 |
FNO3 | Fluorine nitrate | rNO | 1.507 | 1.382 | -0.125 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.588 | -0.194 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.596 | -0.268 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.962 | -0.116 |
NaLi | lithium sodium | rLiNa | 2.889 | 3.001 | 0.112 |
NaO | sodium monoxide | rONa | 2.052 | 1.951 | -0.101 |
Ar2 | Argon diatomic | rArAr | 3.758 | 5.082 | 1.324 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.138 | -0.108 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.785 | 0.112 |
S4 | Sulfur tetramer | rSS | 2.155 | 1.956 | -0.199 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.194 | 0.115 |
K2 | Potassium diatomic | rKK | 3.905 | 4.201 | 0.296 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.683 | -1.208 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.256 | -0.445 |