Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths |
Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
CaC | Calcium monocarbide | rCCa | 2.302 | 3.232 | 0.931 |
NBr | nitrogen monobromide | rNBr | 1.765 | 2.616 | 0.851 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.830 | 0.735 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.540 | 0.451 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.540 | 0.448 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.045 | -0.415 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.830 | 0.302 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.359 | 0.282 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.540 | -0.280 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.313 | 0.203 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.313 | 0.203 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.313 | 0.203 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.313 | 0.203 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.514 | 0.194 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.630 | 0.193 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.812 | 0.177 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.176 | 0.174 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.247 | -0.153 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.247 | -0.153 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.247 | -0.153 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.247 | -0.153 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.247 | -0.153 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.247 | -0.153 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.857 | 0.140 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.313 | -0.137 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.313 | -0.137 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.313 | -0.137 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.313 | -0.137 |
BrNO | Nitrosyl bromide | rNBr | 2.140 | 2.013 | -0.127 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.954 | -0.123 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.218 | 0.120 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.218 | 0.120 |
CO | Carbon monoxide | rCO | 1.128 | 1.248 | 0.120 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.712 | 0.119 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.726 | 0.116 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.726 | 0.116 |
KH | Potassium hydride | rKH | 2.243 | 2.353 | 0.110 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.656 | -0.109 |
CuH | Copper monohydride | rCuH | 1.463 | 1.355 | -0.108 |
CuH | Copper monohydride | rCuH | 1.463 | 1.355 | -0.108 |
TiH | Titanium monohydride | rHTi | 1.785 | 1.883 | 0.099 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.812 | 0.094 |
TiCl | Titanium Monochloride | rClTi | 2.265 | 2.357 | 0.093 |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.420 | 0.089 |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.420 | 0.089 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.673 | 0.077 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.673 | 0.077 |
ClO | Monochlorine monoxide | rClO | 1.596 | 1.673 | 0.077 |
N2O | Nitrous oxide | rNO | 1.184 | 1.260 | 0.076 |
NaO | sodium monoxide | rONa | 2.052 | 1.976 | -0.076 |
NaO | sodium monoxide | rONa | 2.052 | 1.976 | -0.076 |
B2 | Boron diatomic | rBB | 1.590 | 1.515 | -0.075 |
B2 | Boron diatomic | rBB | 1.590 | 1.664 | 0.074 |
AlO | Aluminum monoxide | rAlO | 1.618 | 1.692 | 0.074 |
AlO | Aluminum monoxide | rAlO | 1.618 | 1.692 | 0.074 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.313 | 0.073 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.313 | 0.073 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.313 | 0.073 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.313 | 0.073 |
CH3OCl | methyl hypochlorite | rCO | 1.389 | 1.460 | 0.071 |
LiS | Lithium monosulfide | rLiS | 2.150 | 2.217 | 0.068 |
CCl | carbon monochloride | rCCl | 1.649 | 1.717 | 0.067 |
CCl | carbon monochloride | rCCl | 1.649 | 1.717 | 0.067 |
HCF | Fluoromethylene | rCH | 1.138 | 1.073 | -0.065 |
CuO | Copper Monoxide | rCuO | 1.724 | 1.661 | -0.064 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.313 | 0.063 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.313 | 0.063 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.313 | 0.063 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.313 | 0.063 |
C2 | Carbon diatomic | rCC | 1.243 | 1.304 | 0.062 |
C2 | Carbon diatomic | rCC | 1.243 | 1.304 | 0.062 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.141 | 0.061 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.141 | 0.061 |
CBr | Carbon monobromide | rCBr | 1.821 | 1.881 | 0.060 |
CH3CH2O | Ethoxy radical | rCO | 1.388 | 1.448 | 0.060 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.413 | 0.059 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.413 | 0.059 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.258 | 0.056 |
NO- | nitric oxide anion | rNO | 1.258 | 1.314 | 0.056 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.532 | 0.056 |
HNO | Nitrosyl hydride | rNH | 1.090 | 1.035 | -0.055 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.794 | 0.051 |
C2H2O2 | Ethanedial | rCH | 1.132 | 1.081 | -0.051 |
CH2 | Methylene | rCH | 1.107 | 1.056 | -0.050 |
CH2 | Methylene | rCH | 1.107 | 1.056 | -0.050 |
BH | Boron monohydride | rBH | 1.232 | 1.182 | -0.050 |