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 | |||
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.513 | 0.420 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.046 | -0.414 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.193 | -0.257 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.193 | -0.257 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.193 | -0.257 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.193 | -0.257 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.185 | -0.215 |
CaH | Calcium monohydride | rCaH | 2.003 | 2.158 | 0.156 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.473 | 0.153 |
KH | Potassium hydride | rKH | 2.243 | 2.377 | 0.135 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.230 | 0.133 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.230 | 0.133 |
CO | Carbon monoxide | rCO | 1.128 | 1.212 | 0.084 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.193 | 0.083 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.193 | 0.083 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.193 | 0.083 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.193 | 0.083 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.558 | -0.077 |
C2 | Carbon diatomic | rCC | 1.243 | 1.319 | 0.077 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.185 | -0.075 |
SO | Sulfur monoxide | rSO | 1.481 | 1.553 | 0.072 |
SO | Sulfur monoxide | rSO | 1.481 | 1.553 | 0.072 |
SO | Sulfur monoxide | rSO | 1.481 | 1.548 | 0.066 |
SO | Sulfur monoxide | rSO | 1.481 | 1.548 | 0.066 |
SO | Sulfur monoxide | rSO | 1.481 | 1.547 | 0.066 |
SO | Sulfur monoxide | rSO | 1.481 | 1.547 | 0.066 |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.176 | 0.060 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.528 | 0.058 |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.847 | 0.057 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.193 | -0.057 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.193 | -0.057 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.193 | -0.057 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.193 | -0.057 |
HCF | Fluoromethylene | rCH | 1.138 | 1.083 | -0.055 |
SO | Sulfur monoxide | rOS | 1.500 | 1.553 | 0.053 |
SO | Sulfur monoxide | rOS | 1.500 | 1.553 | 0.053 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.484 | 0.052 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.259 | 0.051 |