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 | 3.324 | 1.023 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.829 | 0.734 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.524 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.524 | 0.432 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.049 | -0.411 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.829 | 0.301 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.524 | -0.296 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.313 | 0.237 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.310 | 0.200 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.310 | 0.200 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.310 | 0.200 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.310 | 0.200 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.478 | 0.158 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.310 | -0.140 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.310 | -0.140 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.310 | -0.140 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.310 | -0.140 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.262 | -0.138 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.262 | -0.138 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.262 | -0.138 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.262 | -0.138 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.262 | -0.138 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.262 | -0.138 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.959 | -0.119 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.208 | -0.114 |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.139 | -0.107 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.681 | 0.087 |
B2 | Boron diatomic | rBB | 1.590 | 1.504 | -0.086 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.184 | 0.086 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.184 | 0.086 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.520 | 0.083 |
NBr | nitrogen monobromide | rNBr | 1.765 | 1.835 | 0.070 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.310 | 0.070 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.310 | 0.070 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.310 | 0.070 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.310 | 0.070 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.809 | 0.066 |
KH | Potassium hydride | rKH | 2.243 | 2.307 | 0.064 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.286 | -0.064 |
HCF | Fluoromethylene | rCH | 1.138 | 1.075 | -0.063 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.780 | 0.062 |
BC | boron monocarbide | rBC | 1.491 | 1.431 | -0.060 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.310 | 0.060 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.310 | 0.060 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.310 | 0.060 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.310 | 0.060 |
CO | Carbon monoxide | rCO | 1.128 | 1.187 | 0.059 |
HNO | Nitrosyl hydride | rNH | 1.090 | 1.032 | -0.058 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.588 | 0.058 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.668 | 0.057 |
NCl | nitrogen monochloride | rNCl | 1.611 | 1.668 | 0.057 |
CuH | Copper monohydride | rCuH | 1.463 | 1.519 | 0.056 |
CuH | Copper monohydride | rCuH | 1.463 | 1.519 | 0.056 |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.061 | -0.055 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.772 | 0.055 |
BrNO | Nitrosyl bromide | rNO | 1.146 | 1.091 | -0.055 |
BH | Boron monohydride | rBH | 1.232 | 1.179 | -0.053 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.583 | 0.053 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.054 | 0.051 |
SiBr | Silicon monobromide | rSiBr | 2.209 | 2.260 | 0.051 |
GaO | Gallium monoxide | rOGa | 1.743 | 1.794 | 0.051 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.157 | -0.051 |
CH2 | Methylene | rCH | 1.107 | 1.056 | -0.050 |
CH2 | Methylene | rCH | 1.107 | 1.056 | -0.050 |