return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.251 3.166
C4H6 1-Methylcyclopropene rCH 1.087 3.455 2.368
C4H6 1-Methylcyclopropene rCC 1.476 2.281 0.805
S4 Sulfur tetramer rSS 2.155 2.919 0.764
C4H6 1-Methylcyclopropene rCH 1.087 1.844 0.757
CH3CH2SH ethanethiol rCH 1.095 1.848 0.753
C4H6 1-Methylcyclopropene rCH 1.098 1.794 0.696
C4H6 1-Methylcyclopropene rCH 1.098 1.780 0.682
ONNO NO dimer rNN 2.236 1.746 -0.490
C4H6 1-Methylcyclopropene rCH 1.070 1.524 0.454
CH3CH2SH ethanethiol rCH 1.089 1.534 0.445
CH3CH2SH ethanethiol rCH 1.092 1.534 0.442
C2H4F2 1,2-difluoroethane rCH 1.093 1.524 0.431
C2H4F2 1,2-difluoroethane rCH 1.093 1.512 0.419
S4 Sulfur tetramer rSS 2.155 2.573 0.418
C4H6 1-Methylcyclopropene rCC 1.515 1.100 -0.415
CH2CHCH2F Allyl Fluoride rHC 1.130 1.507 0.377
CH2CHCH2F Allyl Fluoride rHC 1.130 1.504 0.374
C3H3NO Isoxazole rCH 1.075 1.440 0.365
CH3CH2SH ethanethiol rCC 1.528 1.848 0.320
CH3CH2SH ethanethiol rCS 1.820 1.534 -0.286
S4 Sulfur tetramer rSS 1.898 2.164 0.266
C2H2+ acetylene cation rCH 1.077 1.330 0.253
C4H6 1-Methylcyclopropene rCC 1.300 1.528 0.228
Si2H2 disilyne rSiSi 2.215 2.005 -0.210
Ar2 Argon diatomic rArAr 3.758 3.965 0.207
Si2H2 disilyne rSiH 1.668 1.471 -0.197
Si2H2 disilyne rSiH 1.668 1.500 -0.168
N2 Nitrogen diatomic rNN 1.098 1.225 0.127
N2 Nitrogen diatomic rNN 1.098 1.225 0.127
Na2 Sodium diatomic rNaNa 3.079 3.203 0.124
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
N2 Nitrogen diatomic rNN 1.213 1.114 -0.099
N2O4 Dinitrogen tetroxide rNN 1.782 1.697 -0.085
Si2H2 disilyne rSiSi 2.215 2.136 -0.080
NaLi lithium sodium rLiNa 2.889 2.968 0.079
C2H2+ acetylene cation rCC 1.253 1.331 0.078
AlBr Aluminum monobromide rAlBr 2.295 2.372 0.077
Si2H2 disilyne rSiH 1.668 1.739 0.071
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.105 0.067
HSiCl Chlorosilylene rSiCl 2.067 2.134 0.067
SiCl Clorosilylidyne rSiCl 2.061 2.127 0.066
GaAs Gallium arsenide rGaAs 2.530 2.596 0.066
GaBr Gallium monobromide rGaBr 2.352 2.417 0.065
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
OClO Chlorine dioxide rClO 1.470 1.534 0.064
LiBr Lithium Bromide rLiBr 2.170 2.235 0.064
Si2H2 disilyne rSiSi 2.215 2.152 -0.063
PF2 Phosphorus difluoride rPF 1.579 1.640 0.061
GaCl Gallium monochloride rClGa 2.202 2.262 0.061
Br2 Bromine diatomic rBrBr 2.281 2.341 0.060
SiF2 Silicon difluoride rFSi 1.590 1.650 0.060
NH2SH Thiohydroxylamine rNS 1.705 1.764 0.059
NH2SH Thiohydroxylamine rNS 1.705 1.764 0.059
AlNC Aluminum isocyanide rAlN 1.855 1.913 0.058
BrCl Bromine monochloride rClBr 2.136 2.194 0.058
SFCl Sulfur chloride fluoride rSCl 1.994 2.052 0.058
SiH2F2 difluorosilane rSiF 1.576 1.633 0.057
GeCl Germanium monochloride rClGe 2.164 2.221 0.057
SiH3F monofluorosilane rSiF 1.595 1.651 0.057
HSiBr monobromosilylene rSiBr 2.237 2.293 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
SF2 sulfur difluoride rSF 1.587 1.643 0.056
SiP Silicon monophosphide rSiP 2.078 2.022 -0.055
LiCl lithium chloride rLiCl 2.021 2.075 0.055
HOSH hydrogen thioperoxide rSO 1.662 1.716 0.054
Cl2+ chlorine diatomic cation rClCl 1.892 1.946 0.054
SiHF3 trifluorosilane rSiF 1.563 1.616 0.054
SF Monosulfur monofluoride rSF 1.599 1.653 0.054
SiH3Cl chlorosilane rSiCl 2.051 2.104 0.053
BH3CO Borane carbonyl rBC 1.534 1.587 0.053
SFCl Sulfur chloride fluoride rFS 1.606 1.659 0.053
SF4 Sulfur tetrafluoride rSF 1.545 1.597 0.052
HCO Formyl radical rCH 1.080 1.132 0.052
HN3 hydrogen azide rNH 0.975 1.026 0.051
76 molecules.