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 | 4.238 | 3.153 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.430 | 2.343 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.272 | 0.796 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.839 | 0.752 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.841 | 0.746 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.837 | 0.742 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.874 | 0.719 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.790 | 0.692 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.768 | 0.670 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.515 | 0.445 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.528 | 0.439 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.526 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.528 | 0.436 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.526 | 0.434 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.527 | 0.434 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.103 | -0.427 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.514 | 0.421 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.102 | -0.413 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.551 | 0.396 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.499 | 0.369 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.498 | 0.368 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.424 | 0.349 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.841 | 0.313 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.411 | 0.312 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.837 | 0.309 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.528 | -0.292 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.327 | 0.251 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.132 | 0.234 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.984 | -0.231 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.511 | 0.211 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.296 | 0.198 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.296 | 0.198 |
Si2H2 | disilyne | rSiH | 1.668 | 1.475 | -0.193 |
S3 | Sulfur trimer | rSS | 1.917 | 2.096 | 0.179 |
Si2H2 | disilyne | rSiH | 1.668 | 1.508 | -0.160 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.968 | 0.146 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.433 | 0.115 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.110 | -0.106 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.102 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.111 | -0.102 |
He2+ | helium diatomic cation | rHeHe | 1.081 | 1.176 | 0.095 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.127 | -0.088 |
ZnCN | Zinc monocyanide | rCZn | 1.950 | 1.866 | -0.084 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.296 | 0.083 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.296 | 0.083 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.996 | -0.081 |
CaC | Calcium monocarbide | rCCa | 2.302 | 2.382 | 0.081 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.518 | 0.070 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.318 | 0.065 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.656 | 0.063 |
Si2H2 | disilyne | rSiH | 1.668 | 1.730 | 0.062 |
HCO | Formyl radical | rCH | 1.080 | 1.140 | 0.060 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.842 | 0.060 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.817 | 0.059 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.124 | -0.056 |
KOH | Potassium hydroxide | rOH | 0.912 | 0.965 | 0.053 |
HN3 | hydrogen azide | rNH | 0.975 | 1.028 | 0.053 |