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 | |||
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.608 | -1.283 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.761 | 0.870 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.901 | 0.746 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.834 | 0.739 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.834 | 0.739 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.830 | 0.735 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.806 | -0.654 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.688 | 0.533 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.690 | 0.483 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.526 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.526 | 0.437 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.195 | 0.437 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.525 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.526 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.526 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.525 | 0.433 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.516 | 0.423 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.507 | 0.414 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.501 | 0.371 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.498 | 0.368 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.122 | -0.328 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.122 | -0.328 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.122 | -0.328 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.122 | -0.328 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.418 | 0.319 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.834 | 0.306 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.834 | 0.306 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.830 | 0.302 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.525 | -0.295 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.146 | 0.248 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.307 | 0.231 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.999 | -0.216 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.528 | 0.211 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.491 | -0.210 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.491 | -0.210 |
Si2H2 | disilyne | rSiH | 1.668 | 1.460 | -0.208 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.526 | 0.206 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.253 | -0.197 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.253 | -0.197 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.253 | -0.197 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.253 | -0.197 |
S3 | Sulfur trimer | rSS | 1.917 | 2.106 | 0.189 |
Si2H2 | disilyne | rSiH | 1.668 | 1.486 | -0.182 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.766 | 0.170 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.766 | 0.170 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.979 | 0.157 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.253 | 0.143 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.253 | 0.143 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.253 | 0.143 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.253 | 0.143 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.290 | 0.135 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.231 | 0.134 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.231 | 0.134 |
CrH | Chromium hydride | rHCr | 1.655 | 1.784 | 0.129 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.122 | -0.128 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.122 | -0.128 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.122 | -0.128 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.122 | -0.128 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.125 | 0.123 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.125 | 0.123 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.122 | -0.118 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.122 | -0.118 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.122 | -0.118 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.122 | -0.118 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.120 | -0.093 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.120 | -0.093 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.120 | -0.093 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.120 | -0.093 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.120 | -0.093 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.120 | -0.093 |
CuO | Copper Monoxide | rCuO | 1.724 | 1.632 | -0.093 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.129 | -0.086 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.164 | 0.086 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.164 | 0.085 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.164 | 0.085 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.135 | -0.080 |
KH | Potassium hydride | rKH | 2.243 | 2.316 | 0.073 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.766 | 0.070 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.766 | 0.070 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.673 | 0.070 |
LiO | lithium oxide | rLiO | 1.688 | 1.619 | -0.069 |
LiO | lithium oxide | rLiO | 1.688 | 1.619 | -0.069 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.010 | -0.068 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.772 | 0.068 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.320 | 0.067 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.180 | -0.066 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.782 | 0.065 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.953 | 0.064 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.953 | 0.064 |
CuF | Copper monofluoride | rCuF | 1.745 | 1.683 | -0.062 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.531 | 0.061 |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.733 | 0.060 |
SO | Sulfur monoxide | rSO | 1.481 | 1.540 | 0.059 |
SO | Sulfur monoxide | rSO | 1.481 | 1.540 | 0.059 |
CaBr2 | Calcium dibromide | rCaBr | 2.616 | 2.673 | 0.057 |
ClS2 | Sulfur chloride | rSCl | 2.071 | 2.124 | 0.053 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.334 | 0.053 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.188 | 0.052 |
HCF | Fluoromethylene | rCH | 1.138 | 1.086 | -0.052 |
HCF | Fluoromethylene | rCH | 1.138 | 1.086 | -0.052 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.649 | 0.052 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.649 | 0.052 |
GeF+ | Germanium monofluoride cation | rFGe | 1.665 | 1.717 | 0.051 |
TiCl | Titanium Monochloride | rClTi | 2.265 | 2.316 | 0.051 |
ClOF3 | Chlorine trifluoride oxide | rOCl | 1.405 | 1.456 | 0.051 |