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 | 4.226 | 3.141 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.434 | 2.347 |
MgOH | magnesium hydroxide | rOH | 0.940 | 2.703 | 1.763 |
MgOH | magnesium hydroxide | rOH | 0.940 | 2.703 | 1.763 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.175 | 1.285 |
Mg2 | Magnesium diatomic | rMgMg | 3.891 | 5.175 | 1.285 |
HPO | Hydrogen phosphorus oxide | rPH | 1.433 | 2.344 | 0.911 |
HCO | Formyl radical | rCO | 1.198 | 2.034 | 0.836 |
HCO | Formyl radical | rCO | 1.198 | 2.034 | 0.836 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.267 | 0.791 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.832 | 0.745 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.894 | 0.739 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.829 | 0.734 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.825 | 0.730 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.782 | 0.684 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.436 | 0.678 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.766 | 0.668 |
Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.801 | -0.659 |
ONNO | NO dimer | rNN | 2.236 | 1.758 | -0.478 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.514 | 0.444 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.527 | 0.438 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.526 | 0.437 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.527 | 0.435 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.526 | 0.434 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.097 | -0.433 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.517 | 0.424 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.579 | 0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.094 | -0.421 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.285 | -0.416 |
Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.285 | -0.416 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.507 | 0.414 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.502 | 0.372 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.500 | 0.370 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.432 | 0.357 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.408 | 0.309 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.829 | 0.301 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.825 | 0.297 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.527 | -0.293 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.142 | 0.244 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.317 | 0.240 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.979 | -0.237 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.517 | 0.217 |
Si2H2 | disilyne | rSiH | 1.668 | 1.467 | -0.201 |
S3 | Sulfur trimer | rSS | 1.917 | 2.109 | 0.192 |
Si2H2 | disilyne | rSiH | 1.668 | 1.495 | -0.173 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.217 | 0.119 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.217 | 0.119 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.110 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.103 | -0.110 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.108 | -0.107 |
NaO | sodium monoxide | rONa | 2.052 | 1.950 | -0.102 |
NaO | sodium monoxide | rONa | 2.052 | 1.950 | -0.102 |
N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.683 | -0.099 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.117 | -0.098 |
LiO | lithium oxide | rLiO | 1.688 | 1.590 | -0.098 |
LiO | lithium oxide | rLiO | 1.688 | 1.590 | -0.098 |
SiP | Silicon monophosphide | rSiP | 2.078 | 1.990 | -0.088 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.165 | 0.086 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.164 | 0.085 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.164 | 0.085 |
K2 | Potassium diatomic | rKK | 3.905 | 3.989 | 0.083 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.603 | 0.073 |
Si2H2 | disilyne | rSiH | 1.668 | 1.740 | 0.072 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.313 | 0.060 |
ICl | Iodine monochloride | rClI | 2.321 | 2.381 | 0.060 |
IF | Iodine monofluoride | rFI | 1.910 | 1.968 | 0.058 |
CaBr | Calcium monobromide | rCaBr | 2.594 | 2.649 | 0.055 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.773 | 0.055 |
MgO | magnesium oxide | rMgO | 1.749 | 1.802 | 0.053 |
IBr | Iodine monobromide | rBrI | 2.469 | 2.521 | 0.053 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.040 | 0.052 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.040 | 0.052 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.940 | 0.051 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.940 | 0.051 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.797 | 0.051 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.026 | 0.051 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.026 | 0.051 |
GaCl3 | Gallium trichloride | rClGa | 2.180 | 2.130 | -0.050 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.580 | 0.050 |