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 | 4.215 | 3.130 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.421 | 2.334 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.259 | 0.783 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.901 | 0.746 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.836 | 0.741 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.833 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.820 | 0.733 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.774 | 0.676 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.757 | 0.659 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.691 | 0.536 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.691 | 0.536 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.689 | 0.482 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.515 | 0.422 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.504 | 0.411 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.496 | 0.366 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.493 | 0.363 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.120 | 0.362 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.420 | 0.345 |
ONNO | NO dimer | rNN | 2.236 | 1.909 | -0.327 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.411 | 0.312 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.836 | 0.308 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.833 | 0.305 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.145 | 0.247 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.566 | 0.246 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.981 | -0.235 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.311 | 0.234 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.048 | 0.226 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.229 | -0.221 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.229 | -0.221 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.229 | -0.221 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.229 | -0.221 |
Si2H2 | disilyne | rSiH | 1.668 | 1.458 | -0.210 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.507 | 0.207 |
S3 | Sulfur trimer | rSS | 1.917 | 2.103 | 0.186 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.499 | 0.181 |
Si2H2 | disilyne | rSiH | 1.668 | 1.488 | -0.180 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.760 | 0.163 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.760 | 0.163 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.222 | 0.124 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.222 | 0.124 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.229 | 0.119 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.229 | 0.119 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.229 | 0.119 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.229 | 0.119 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.416 | 0.115 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.699 | 0.105 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.112 | -0.103 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.114 | -0.099 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.122 | -0.093 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.995 | -0.083 |
ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.779 | 0.075 |
ClOF3 | Chlorine trifluoride oxide | rFCl | 1.603 | 1.674 | 0.071 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.513 | 0.065 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.760 | 0.063 |
ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.760 | 0.063 |
ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.367 | -0.059 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.772 | 0.058 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.527 | 0.058 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.310 | 0.057 |
Si2H2 | disilyne | rSiH | 1.668 | 1.725 | 0.057 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.125 | -0.056 |
CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.496 | -0.054 |
SOF4 | Sulfur tetrafluoride oxide | rFS | 1.539 | 1.590 | 0.051 |
HCF | Fluoromethylene | rCH | 1.138 | 1.087 | -0.051 |