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 | 4.221 | 3.136 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.432 | 2.345 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.265 | 0.789 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.830 | 0.743 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.837 | 0.742 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.834 | 0.739 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.893 | 0.738 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.782 | 0.684 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.768 | 0.670 |
ONNO | NO dimer | rNN | 2.236 | 1.607 | -0.630 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.512 | 0.442 |
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 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.515 | 0.422 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.094 | -0.421 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.527 | 0.372 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.499 | 0.369 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.497 | 0.367 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.431 | 0.356 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.837 | 0.309 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.834 | 0.306 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.526 | -0.294 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.527 | -0.293 |
Ar2 | Argon diatomic | rArAr | 3.758 | 4.016 | 0.258 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.326 | 0.249 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.139 | 0.241 |
Si2H2 | disilyne | rSiSi | 2.215 | 1.988 | -0.227 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.515 | 0.215 |
Si2H2 | disilyne | rSiH | 1.668 | 1.465 | -0.203 |
Si2H2 | disilyne | rSiH | 1.668 | 1.495 | -0.173 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.203 | 0.124 |
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 | 1.106 | -0.107 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.106 | -0.107 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.118 | -0.098 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.063 | -0.092 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.135 | -0.080 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.968 | 0.079 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.369 | 0.074 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.325 | 0.072 |
Si2H2 | disilyne | rSiH | 1.668 | 1.738 | 0.070 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.008 | -0.069 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.415 | 0.062 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.123 | 0.062 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.129 | 0.062 |
LiBr | Lithium Bromide | rLiBr | 2.170 | 2.232 | 0.061 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.590 | 0.060 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.259 | 0.057 |
C3H3NO | Isoxazole | rCC | 1.356 | 1.302 | -0.054 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.216 | 0.052 |
BH3CO | Borane carbonyl | rBC | 1.534 | 1.586 | 0.052 |
LiCl | lithium chloride | rLiCl | 2.021 | 2.072 | 0.052 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.288 | 0.051 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | 1.905 | 0.051 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.641 | 0.050 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.088 | 0.050 |