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 | |||
H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 2.152 | -0.831 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.427 | 0.352 |
C2H4O3 | trioxolane124 | rCN | 1.303 | 2.156 | 0.853 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.085 | -0.445 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.389 | 0.290 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.170 | 3.085 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.402 | 2.315 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.241 | 0.765 |
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 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.637 | 0.430 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.214 | -0.108 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.390 | -0.122 |
FNO3 | Fluorine nitrate | rNO | 1.507 | 1.385 | -0.122 |
FNO2 | Nitryl fluoride | rNF | 1.467 | 1.340 | -0.127 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.592 | -0.190 |
N2O3 | Dinitrogen trioxide | rNO | 1.142 | 3.226 | 2.084 |
N2O3 | Dinitrogen trioxide | rNO | 1.202 | 2.368 | 1.166 |
N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.116 | -0.748 |
N2O3 | Dinitrogen trioxide | rNO | 1.217 | 1.602 | 0.385 |
VO | Vanadium monoxide | rVO | 1.589 | 1.747 | 0.157 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.311 | -0.139 |
Ne2 | Neon diatomic | rNeNe | 3.100 | 3.645 | 0.545 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.999 | 0.110 |
Ar2 | Argon diatomic | rArAr | 3.758 | 5.294 | 1.536 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.438 | 0.118 |
CuH | Copper monohydride | rCuH | 1.463 | 1.570 | 0.108 |
SeO3 | selenium trioxide | rSeO | 1.688 | 1.548 | -0.139 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.287 | 0.247 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.085 | -0.155 |
HSSSH | trisulfane | rHS | 1.344 | 2.059 | 0.716 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.784 | 0.111 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 6.921 | 4.461 |
S4 | Sulfur tetramer | rSS | 2.155 | 1.969 | -0.186 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.268 | -0.132 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.118 | -0.102 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.194 | 0.115 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 7.459 | 3.569 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.549 | -0.152 |