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 | |||
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.821 | 0.726 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.860 | 0.705 |
ONNO | NO dimer | rNN | 2.236 | 1.696 | -0.540 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.654 | 0.448 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.516 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.516 | 0.424 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.507 | 0.414 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.496 | 0.403 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.533 | 0.378 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.076 | -0.374 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.076 | -0.374 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.076 | -0.374 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.076 | -0.374 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.488 | 0.358 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.516 | -0.304 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.821 | 0.293 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.214 | -0.236 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.214 | -0.236 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.214 | -0.236 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.214 | -0.236 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.302 | 0.226 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.116 | 0.218 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.076 | -0.174 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.076 | -0.174 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.076 | -0.174 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.076 | -0.174 |
S3 | Sulfur trimer | rSS | 1.917 | 2.085 | 0.168 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.076 | -0.164 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.076 | -0.164 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.076 | -0.164 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.076 | -0.164 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.086 | -0.126 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.086 | -0.126 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.712 | 0.115 |
ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.712 | 0.115 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.214 | 0.104 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.214 | 0.104 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.214 | 0.104 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.214 | 0.104 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.980 | -0.098 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.416 | 0.096 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.083 | -0.072 |
FNO2 | Nitryl fluoride | rNF | 1.467 | 1.403 | -0.064 |
HCF | Fluoromethylene | rCH | 1.138 | 1.076 | -0.062 |
CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.489 | -0.061 |
BH | Boron monohydride | rBH | 1.232 | 1.178 | -0.055 |
CH3CSNH2 | Ethanethioamide | rHN | 1.050 | 0.999 | -0.051 |