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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at CCSD=FULL/daug-cc-pVDZ

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
65 molecules.