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 | 4.249 | 3.164 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.449 | 2.362 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.279 | 0.803 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.916 | 0.761 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.842 | 0.755 |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.846 | 0.751 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.793 | 0.695 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.778 | 0.680 |
ONNO | NO dimer | rNN | 2.236 | 1.745 | -0.491 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.522 | 0.452 |
CH3CH2SH | ethanethiol | rCH | 1.089 | 1.533 | 0.444 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.533 | 0.441 |
C2H4F2 | 1,2-difluoroethane | rCH | 1.093 | 1.522 | 0.429 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.099 | -0.416 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.569 | 0.414 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.505 | 0.375 |
CH2CHCH2F | Allyl Fluoride | rHC | 1.130 | 1.503 | 0.373 |
C3H3NO | Isoxazole | rCH | 1.075 | 1.438 | 0.363 |
CH3CH2SH | ethanethiol | rCC | 1.528 | 1.846 | 0.318 |
CH3CH2SH | ethanethiol | rCS | 1.820 | 1.533 | -0.287 |
S4 | Sulfur tetramer | rSS | 1.898 | 2.163 | 0.265 |
C2H2+ | acetylene cation | rCH | 1.077 | 1.329 | 0.252 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.527 | 0.227 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.002 | -0.214 |
Si2H2 | disilyne | rSiH | 1.668 | 1.468 | -0.200 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.949 | 0.191 |
Si2H2 | disilyne | rSiH | 1.668 | 1.497 | -0.171 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.224 | 0.126 |
N2 | Nitrogen diatomic | rNN | 1.098 | 1.224 | 0.126 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 3.192 | 0.113 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.099 |
N2 | Nitrogen diatomic | rNN | 1.213 | 1.113 | -0.099 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.131 | -0.084 |
C2H2+ | acetylene cation | rCC | 1.253 | 1.330 | 0.077 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.367 | 0.072 |
Si2H2 | disilyne | rSiSi | 2.215 | 2.147 | -0.068 |
CH3SSH | Hydrogen methyl disulfide | rSS | 2.038 | 2.104 | 0.066 |
Si2H2 | disilyne | rSiH | 1.668 | 1.734 | 0.066 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.052 | 0.064 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | 2.131 | 0.064 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | 2.123 | 0.062 |
OClO | Chlorine dioxide | rClO | 1.470 | 1.532 | 0.062 |
GaBr | Gallium monobromide | rGaBr | 2.352 | 2.413 | 0.061 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.341 | 0.060 |
SiP | Silicon monophosphide | rSiP | 2.078 | 2.019 | -0.059 |
GaAs | Gallium arsenide | rGaAs | 2.530 | 2.589 | 0.059 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.637 | 0.058 |
SiF2 | Silicon difluoride | rFSi | 1.590 | 1.648 | 0.058 |
SFCl | Sulfur chloride fluoride | rSCl | 1.994 | 2.052 | 0.058 |
BrCl | Bromine monochloride | rClBr | 2.136 | 2.193 | 0.057 |
GaCl | Gallium monochloride | rClGa | 2.202 | 2.258 | 0.057 |
SiH2F2 | difluorosilane | rSiF | 1.576 | 1.631 | 0.055 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.649 | 0.055 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.945 | 0.054 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | 1.908 | 0.054 |
HSiBr | monobromosilylene | rSiBr | 2.237 | 2.291 | 0.054 |
NaLi | lithium sodium | rLiNa | 2.889 | 2.942 | 0.053 |
SO | Sulfur monoxide | rSO | 1.481 | 1.535 | 0.053 |
SO | Sulfur monoxide | rSO | 1.481 | 1.535 | 0.053 |
SF2 | sulfur difluoride | rSF | 1.587 | 1.640 | 0.053 |
GeCl | Germanium monochloride | rClGe | 2.164 | 2.216 | 0.053 |
SiHF3 | trifluorosilane | rSiF | 1.563 | 1.614 | 0.052 |
HOSH | hydrogen thioperoxide | rSO | 1.662 | 1.713 | 0.051 |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.650 | 0.051 |
HCO | Formyl radical | rCH | 1.080 | 1.131 | 0.051 |