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 | |||
CaC | Calcium monocarbide | rCCa | 2.302 | 3.752 | 1.450 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.835 | 0.740 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.522 | 0.433 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.522 | 0.430 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.039 | -0.421 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.835 | 0.307 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.522 | -0.298 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.310 | 0.233 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.319 | 0.209 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.319 | 0.209 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.319 | 0.209 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.319 | 0.209 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.801 | 0.207 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.172 | 0.170 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.467 | 0.147 |
KH | Potassium hydride | rKH | 2.243 | 2.386 | 0.144 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.319 | -0.131 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.319 | -0.131 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.319 | -0.131 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.319 | -0.131 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.273 | -0.127 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.273 | -0.127 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.273 | -0.127 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.273 | -0.127 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.273 | -0.127 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.273 | -0.127 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.216 | -0.106 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.180 | 0.082 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.180 | 0.082 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.319 | 0.079 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.319 | 0.079 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.319 | 0.079 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.319 | 0.079 |
TiH | Titanium monohydride | rHTi | 1.785 | 1.857 | 0.073 |
TiCl | Titanium Monochloride | rClTi | 2.265 | 2.335 | 0.070 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.319 | 0.069 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.319 | 0.069 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.319 | 0.069 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.319 | 0.069 |
NBr | nitrogen monobromide | rNBr | 1.765 | 1.833 | 0.068 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 2.017 | 0.067 |
HCF | Fluoromethylene | rCH | 1.138 | 1.074 | -0.064 |
CrH | Chromium hydride | rHCr | 1.655 | 1.718 | 0.063 |
BC | boron monocarbide | rBC | 1.491 | 1.428 | -0.063 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.674 | 0.063 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.289 | -0.061 |
SiBr | Silicon monobromide | rSiBr | 2.209 | 2.269 | 0.060 |
CO | Carbon monoxide | rCO | 1.128 | 1.187 | 0.059 |
HNO | Nitrosyl hydride | rNH | 1.090 | 1.032 | -0.059 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.588 | 0.058 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.799 | 0.056 |
Ne2+ | Neon diatomic cation | rNeNe | 1.765 | 1.709 | -0.056 |
SiC | silicon monocarbide | rCSi | 1.722 | 1.776 | 0.054 |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.063 | -0.054 |
BH | Boron monohydride | rBH | 1.232 | 1.179 | -0.054 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.273 | 0.053 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.273 | 0.053 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.273 | 0.053 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.273 | 0.053 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.273 | 0.053 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.273 | 0.053 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.583 | 0.053 |
CH2 | Methylene | rCH | 1.107 | 1.055 | -0.051 |
CH2 | Methylene | rCH | 1.107 | 1.055 | -0.051 |