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 | |||
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.177 | 3.092 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.396 | 2.309 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.240 | 0.764 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.810 | 0.723 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.815 | 0.720 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.811 | 0.716 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.836 | 0.681 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.762 | 0.664 |
ONNO | NO dimer | rNN | 2.236 | 1.584 | -0.652 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.747 | 0.649 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.081 | -0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.516 | 0.427 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.496 | 0.426 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.518 | 0.426 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.182 | 0.424 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.516 | 0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.507 | 0.414 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.496 | 0.403 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.489 | 0.359 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.488 | 0.358 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.419 | 0.344 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.464 | 0.309 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.516 | -0.304 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.815 | 0.287 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.811 | 0.283 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.961 | -0.254 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.309 | 0.232 |
Si2H2 | disilyne | rSiH | 1.668 | 1.455 | -0.213 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.498 | 0.198 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.094 | 0.196 |
Si2H2 | disilyne | rSiH | 1.668 | 1.481 | -0.187 |
S4 | Sulfur tetramer | rSS | 2.155 | 1.996 | -0.159 |
S3 | Sulfur trimer | rSS | 1.917 | 2.064 | 0.147 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.088 | -0.127 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.099 | -0.116 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.189 | 0.110 |
KOH | Potassium hydroxide | rOK | 2.212 | 2.317 | 0.105 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.202 | 0.104 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.202 | 0.104 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.976 | -0.101 |
KH | Potassium hydride | rKH | 2.243 | 2.326 | 0.084 |
TeO2 | Tellurium Dioxide | rOTe | 1.830 | 1.751 | -0.079 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.670 | 0.077 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.965 | 0.076 |
FNO | Nitrosyl fluoride | rNF | 1.512 | 1.436 | -0.076 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.109 | -0.071 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.289 | -0.067 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.883 | 0.061 |
ClNO | Nitrosyl chloride | rNCl | 1.975 | 1.915 | -0.060 |
HCF | Fluoromethylene | rCH | 1.138 | 1.079 | -0.059 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.419 | -0.056 |
CH3CSNH2 | Ethanethioamide | rHN | 1.050 | 0.995 | -0.055 |
PS | phosphorus sulfide | rPS | 1.900 | 1.846 | -0.054 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.268 | -0.054 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.353 | 0.052 |
HNO3 | Nitric acid | rNO | 1.406 | 1.354 | -0.052 |