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 | 1.519 | 0.426 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.056 | -0.404 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.222 | -0.228 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.222 | -0.228 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.222 | -0.228 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.222 | -0.228 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.212 | -0.188 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.212 | -0.188 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.212 | -0.188 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.212 | -0.188 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.212 | -0.188 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.212 | -0.188 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.473 | 0.153 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.242 | 0.144 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.242 | 0.144 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.222 | 0.112 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.222 | 0.112 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.222 | 0.112 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.222 | 0.112 |
C2 | Carbon diatomic | rCC | 1.243 | 1.341 | 0.098 |
C2 | Carbon diatomic | rCC | 1.243 | 1.341 | 0.098 |
CO | Carbon monoxide | rCO | 1.128 | 1.223 | 0.094 |
SO | Sulfur monoxide | rSO | 1.481 | 1.571 | 0.089 |
SO | Sulfur monoxide | rSO | 1.481 | 1.571 | 0.089 |
SO | Sulfur monoxide | rSO | 1.481 | 1.560 | 0.079 |
SO | Sulfur monoxide | rSO | 1.481 | 1.560 | 0.079 |
SO | Sulfur monoxide | rSO | 1.481 | 1.560 | 0.079 |
SO | Sulfur monoxide | rSO | 1.481 | 1.560 | 0.079 |
SO2 | Sulfur dioxide | rSO | 1.432 | 1.506 | 0.073 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.542 | 0.072 |
SO | Sulfur monoxide | rOS | 1.500 | 1.571 | 0.070 |
SO | Sulfur monoxide | rOS | 1.500 | 1.571 | 0.070 |
SiF3 | Silicon trifluoride radical | rFSi | 1.565 | 1.633 | 0.068 |
SiF | silicon monofluoride | rSiF | 1.604 | 1.672 | 0.068 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.647 | 0.068 |
BrO+ | Bromine monoxide cation | rOBr | 1.635 | 1.569 | -0.066 |
SiBr | Silicon monobromide | rSiBr | 2.209 | 2.275 | 0.066 |
AlC | Aluminum carbide | rCAl | 1.955 | 2.020 | 0.065 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.540 | 0.064 |
PO | Phosphorus monoxide | rPO | 1.476 | 1.540 | 0.064 |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.180 | 0.064 |
S2 | Sulfur diatomic | rSS | 1.889 | 1.953 | 0.063 |
NaS | Sodium sulfide | rNaS | 2.489 | 2.552 | 0.063 |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.851 | 0.062 |
LiS | Lithium monosulfide | rLiS | 2.150 | 2.211 | 0.061 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.122 | 0.061 |
SO | Sulfur monoxide | rOS | 1.500 | 1.560 | 0.060 |
SO | Sulfur monoxide | rOS | 1.500 | 1.560 | 0.060 |
SO | Sulfur monoxide | rOS | 1.500 | 1.560 | 0.060 |
SO | Sulfur monoxide | rOS | 1.500 | 1.560 | 0.060 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.018 | -0.059 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.656 | 0.057 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.258 | 0.056 |
O2 | Oxygen diatomic | rOO | 1.208 | 1.264 | 0.056 |
O2- | oxygen diatomic anion | rOO | 1.350 | 1.403 | 0.053 |
HN3 | hydrogen azide | rNH | 0.975 | 1.027 | 0.052 |