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 | |||
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.188 | 3.103 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.407 | 2.320 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.252 | 0.776 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.823 | 0.728 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.819 | 0.724 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.849 | 0.694 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.773 | 0.675 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.755 | 0.657 |
ONNO | NO dimer | rNN | 2.236 | 1.729 | -0.507 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.504 | 0.434 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.520 | 0.431 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.518 | 0.429 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.520 | 0.428 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.089 | -0.426 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.518 | 0.426 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.515 | 0.422 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.502 | 0.409 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.085 | -0.365 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.492 | 0.362 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.491 | 0.361 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.118 | 0.360 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.417 | 0.342 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.473 | 0.318 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.518 | -0.302 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.520 | -0.300 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.823 | 0.295 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.819 | 0.291 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.019 | -0.282 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.951 | -0.264 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.320 | 0.243 |
Si2H2 | disilyne | rSiH | 1.668 | 1.458 | -0.210 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.106 | 0.208 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.505 | 0.205 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.245 | -0.205 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.245 | -0.205 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.245 | -0.205 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.245 | -0.205 |
Si2H2 | disilyne | rSiH | 1.668 | 1.487 | -0.181 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
GaP | Gallium monophosphide | rPGa | 2.250 | 2.085 | -0.165 |
S3 | Sulfur trimer | rSS | 1.917 | 2.078 | 0.161 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.480 | 0.160 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
GaP | Gallium monophosphide | rPGa | 2.240 | 2.085 | -0.155 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.074 | -0.142 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.245 | 0.135 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.245 | 0.135 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.245 | 0.135 |
GaP | Gallium monophosphide | rPGa | 2.110 | 2.245 | 0.135 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.089 | -0.126 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.087 | -0.125 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.966 | -0.111 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.054 | -0.101 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.197 | 0.100 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.197 | 0.100 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.509 | 0.061 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.725 | -0.057 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.137 | 0.057 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.300 | -0.056 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.424 | -0.051 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.424 | -0.051 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.272 | -0.050 |