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 | |||
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.034 | -0.426 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.511 | 0.418 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.185 | -0.265 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.185 | -0.265 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.185 | -0.265 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.185 | -0.265 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.186 | -0.214 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.186 | -0.214 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.186 | -0.214 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.186 | -0.214 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.186 | -0.214 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.186 | -0.214 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.229 | 0.131 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.229 | 0.131 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.416 | 0.096 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.994 | -0.083 |
CO | Carbon monoxide | rCO | 1.128 | 1.211 | 0.083 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.553 | -0.082 |
C2 | Carbon diatomic | rCC | 1.243 | 1.321 | 0.079 |
C2 | Carbon diatomic | rCC | 1.243 | 1.321 | 0.079 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.185 | 0.075 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.185 | 0.075 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.185 | 0.075 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.185 | 0.075 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.186 | -0.074 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.186 | -0.074 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.186 | -0.074 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.186 | -0.074 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.186 | -0.074 |
AlP | Aluminum monophosphide | rAlP | 2.260 | 2.186 | -0.074 |
B2 | Boron diatomic | rBB | 1.590 | 1.522 | -0.068 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.185 | -0.065 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.185 | -0.065 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.185 | -0.065 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.185 | -0.065 |
HCF | Fluoromethylene | rCH | 1.138 | 1.082 | -0.056 |
CrH | Chromium hydride | rHCr | 1.655 | 1.600 | -0.055 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.185 | -0.055 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.185 | -0.055 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.185 | -0.055 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.185 | -0.055 |