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 | 4.190 | 3.105 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.395 | 2.308 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.245 | 0.769 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.819 | 0.732 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.816 | 0.721 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.812 | 0.717 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.769 | 0.671 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.819 | 0.664 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.750 | 0.652 |
ONNO | NO dimer | rNN | 2.236 | 1.779 | -0.457 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.090 | -0.440 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.088 | -0.427 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.497 | 0.427 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.515 | 0.426 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.513 | 0.424 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.515 | 0.423 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.513 | 0.421 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.509 | 0.416 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.496 | 0.403 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.485 | 0.355 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.485 | 0.355 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.413 | 0.338 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.490 | 0.335 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.513 | -0.307 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.515 | -0.305 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.397 | 0.298 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.048 | 0.290 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.816 | 0.288 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.812 | 0.284 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.959 | -0.257 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.312 | 0.235 |
Si2H2 | disilyne | rSiH | 1.668 | 1.460 | -0.208 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.095 | 0.197 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.496 | 0.196 |
Si2H2 | disilyne | rSiH | 1.668 | 1.488 | -0.180 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.080 | -0.136 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.088 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.088 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.088 | -0.125 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.088 | -0.125 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.099 | -0.117 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.967 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.196 | 0.098 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.196 | 0.098 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.107 | -0.073 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.140 | 0.059 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.299 | -0.057 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.504 | 0.056 |
C3H5 | Allyl radical | rCC | 1.428 | 1.375 | -0.053 |
HCF | Fluoromethylene | rCH | 1.138 | 1.087 | -0.051 |
F2+ | flourine diatomic cation | rFF | 1.322 | 1.271 | -0.051 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.424 | -0.051 |
H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.424 | -0.051 |