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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 wB97X-D/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.228 3.143
C4H6 1-Methylcyclopropene rCH 1.087 3.455 2.368
S4 Sulfur tetramer rSS 2.155 3.133 0.978
C4H6 1-Methylcyclopropene rCC 1.476 2.287 0.811
CH3CH2SH ethanethiol rCH 1.095 1.886 0.791
CH3CH2SH ethanethiol rCH 1.095 1.882 0.787
C4H6 1-Methylcyclopropene rCH 1.087 1.829 0.742
C4H6 1-Methylcyclopropene rCH 1.098 1.779 0.681
C4H6 1-Methylcyclopropene rCH 1.098 1.765 0.667
CH3SO2NH2 methanesulfonamide rCN 1.207 1.749 0.542
S4 Sulfur tetramer rSS 2.155 2.673 0.518
S4 Sulfur tetramer rSS 2.155 2.672 0.517
C4H6 1-Methylcyclopropene rCH 1.070 1.541 0.471
ONNO NO dimer rNN 2.236 1.785 -0.451
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.089 1.531 0.442
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CH2SH ethanethiol rCH 1.092 1.531 0.439
C4H10O Methyl propyl ether rCC 1.530 1.097 -0.433
C2H4F2 1,2-difluoroethane rCH 1.093 1.523 0.430
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C2H4F2 1,2-difluoroethane rCH 1.093 1.512 0.419
S4 Sulfur tetramer rSS 1.898 2.316 0.418
S3 Sulfur trimer rSS 1.917 2.297 0.380
CH2CHCH2F Allyl Fluoride rHC 1.130 1.504 0.374
CH2CHCH2F Allyl Fluoride rHC 1.130 1.500 0.370
C3H3NO Isoxazole rCH 1.075 1.436 0.361
CH3CH2SH ethanethiol rCC 1.528 1.886 0.358
CH3CH2SH ethanethiol rCC 1.528 1.882 0.354
C4H10O Methyl propyl ether rCH 1.099 1.442 0.343
Ar2+ Argon diatomic cation rArAr 2.320 2.648 0.328
Ar2 Argon diatomic rArAr 3.758 4.056 0.298
GaP Gallium monophosphide rPGa 2.450 2.153 -0.297
GaP Gallium monophosphide rPGa 2.450 2.153 -0.297
GaP Gallium monophosphide rPGa 2.450 2.153 -0.297
GaP Gallium monophosphide rPGa 2.450 2.153 -0.297
CH3CH2SH ethanethiol rCS 1.820 1.531 -0.289
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
GaAs Gallium arsenide rGaAs 2.530 2.242 -0.288
C2H2+ acetylene cation rCH 1.077 1.357 0.281
ClF3 Chlorine trifluoride rFCl 1.597 1.871 0.274
ClF3 Chlorine trifluoride rFCl 1.597 1.871 0.274
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.856 0.253
C4H6 1-Methylcyclopropene rCC 1.300 1.544 0.244
OClO Chlorine dioxide rClO 1.470 1.709 0.239
Cl2+ chlorine diatomic cation rClCl 1.892 2.123 0.232
Si2H2 disilyne rSiSi 2.215 1.985 -0.231
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
GaP Gallium monophosphide rPGa 2.110 2.340 0.230
SFCl Sulfur chloride fluoride rSCl 1.994 2.212 0.218
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.618 0.213
OPCl Phosphorus oxychloride rPCl 2.059 2.265 0.206
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.244 0.206
Si2H2 disilyne rSiH 1.668 1.463 -0.205
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.737 0.198
FSN Thiazyl fluoride rFS 1.643 1.838 0.195
H2S2 Disulfane rSS 2.056 2.250 0.194
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.905 0.192
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.676 0.191
SSO Disulfur monoxide rSS 1.884 2.073 0.188
C2H6O2S Dimethyl sulfone rSO 1.431 1.619 0.188
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.176
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.176
ClF3 Chlorine trifluoride rFCl 1.697 1.871 0.175
ClF3 Chlorine trifluoride rFCl 1.697 1.871 0.175
NCl nitrogen monochloride rNCl 1.611 1.782 0.172
Si2H2 disilyne rSiH 1.668 1.497 -0.171
S3 Sulfur trimer rSS 1.917 2.086 0.169
ClOOCl Dichlorine dioxide rOCl 1.704 1.870 0.166
SF6 Sulfur Hexafluoride rSF 1.561 1.727 0.166
BrCl Bromine monochloride rClBr 2.136 2.300 0.164
SF4 Sulfur tetrafluoride rSF 1.545 1.709 0.164
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.759 0.163
SO3 Sulfur trioxide rSO 1.418 1.577 0.159
S2 Sulfur diatomic rSS 1.889 2.045 0.156
HSiCl Chlorosilylene rSiCl 2.067 2.219 0.152
SiCl Clorosilylidyne rSiCl 2.061 2.212 0.151
IO Iodine monoxide rIO 1.868 2.016 0.148
ClO Monochlorine monoxide rClO 1.596 1.744 0.148
S4 Sulfur tetramer rSS 1.898 2.045 0.147
S4 Sulfur tetramer rSS 1.898 2.045 0.147
SF4 Sulfur tetrafluoride rSF 1.646 1.792 0.146
SiBr Silicon monobromide rSiBr 2.209 2.355 0.146
GeCl Germanium monochloride rClGe 2.164 2.308 0.144
N2 Nitrogen diatomic rNN 1.098 1.240 0.142
N2 Nitrogen diatomic rNN 1.098 1.240 0.142
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.551 0.142
SO2 Sulfur dioxide rSO 1.432 1.573 0.141
CFCl chlorofluoromethylene rCCl 1.714 1.855 0.141
SeCl2 Selenium Dichloride rClSe 2.157 2.297 0.140
SSO Disulfur monoxide rSO 1.456 1.594 0.138
SF2 sulfur difluoride rSF 1.587 1.724 0.137
BrO Bromine monoxide rOBr 1.718 1.851 0.133
HSiBr monobromosilylene rSiBr 2.237 2.370 0.133
S2N2 Disulfur dinitride rNS 1.642 1.775 0.133
AlI Aluminum monoiodide rAlI 2.537 2.669 0.132
ClF Chlorine monofluoride rFCl 1.628 1.758 0.129
SiH3Cl chlorosilane rSiCl 2.051 2.180 0.129
PF5 Phosphorus pentafluoride rPF 1.534 1.663 0.129
He2+ helium diatomic cation rHeHe 1.081 1.209 0.128
Br2 Bromine diatomic rBrBr 2.281 2.408 0.127
SFCl Sulfur chloride fluoride rFS 1.606 1.733 0.127
SF Monosulfur monofluoride rSF 1.599 1.724 0.125
PF2 Phosphorus difluoride rPF 1.579 1.704 0.124
SiH2Cl2 dichlorosilane rSiCl 2.033 2.157 0.124
HOSH hydrogen thioperoxide rSO 1.662 1.783 0.121
GaCl Gallium monochloride rClGa 2.202 2.322 0.120
SO Sulfur monoxide rSO 1.481 1.600 0.119
SO Sulfur monoxide rSO 1.481 1.600 0.119
SO Sulfur monoxide rSO 1.481 1.600 0.119
SO Sulfur monoxide rSO 1.481 1.600 0.119
NCl3 nitrogen trichloride rNCl 1.754 1.871 0.118
SeF4 Selenium tetrafluoride rFSe 1.682 1.799 0.117
AlBr Aluminum monobromide rAlBr 2.295 2.412 0.117
LiBr Lithium Bromide rLiBr 2.170 2.285 0.115
SiH3Br bromosilane rSiBr 2.210 2.324 0.114
HOCl hypochlorous acid rClO 1.697 1.811 0.113
AsCl3 Arsenous trichloride rClAs 2.166 2.278 0.113
Si2H2 disilyne rSiSi 2.215 2.103 -0.113
GaBr Gallium monobromide rGaBr 2.352 2.465 0.112
SiF3 Silicon trifluoride radical rFSi 1.565 1.677 0.112
GaAs Gallium arsenide rGaAs 2.530 2.418 -0.112
GeCl2 Germanium dichloride rClGe 2.186 2.298 0.112
LiI Lithium Iodide rLiI 2.392 2.503 0.111
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
GaP Gallium monophosphide rPGa 2.450 2.340 -0.110
SiF+ silicon monofluoride cation rFSi 1.527 1.635 0.109
PF5 Phosphorus pentafluoride rFP 1.577 1.685 0.108
SiF silicon monofluoride rSiF 1.604 1.712 0.108
SiH3F monofluorosilane rSiF 1.595 1.702 0.108
SiF2 Silicon difluoride rFSi 1.590 1.697 0.107
BrO+ Bromine monoxide cation rOBr 1.635 1.742 0.107
PS phosphorus sulfide rPS 1.900 2.007 0.107
SiH2F2 difluorosilane rSiF 1.576 1.682 0.106
CBr Carbon monobromide rCBr 1.821 1.925 0.104
SiBr+ Silicon monobromide cation rSiBr 2.095 2.199 0.104
SiBr4 Silicon tetrabromide rSiBr 2.183 2.285 0.102
BrF Bromine monofluoride rFBr 1.759 1.861 0.102
NaI Sodium Iodide rNaI 2.711 2.813 0.101
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
GaP Gallium monophosphide rPGa 2.240 2.340 0.100
SO Sulfur monoxide rOS 1.500 1.600 0.100
SO Sulfur monoxide rOS 1.500 1.600 0.100
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.898 0.100
SO Sulfur monoxide rOS 1.500 1.600 0.100
SO Sulfur monoxide rOS 1.500 1.600 0.100
SiHF3 trifluorosilane rSiF 1.563 1.662 0.099
SiI4 silicon tetraiodide rSiI 2.432 2.529 0.097
GaP Gallium monophosphide rPGa 2.250 2.153 -0.097
GaP Gallium monophosphide rPGa 2.250 2.153 -0.097
GaP Gallium monophosphide rPGa 2.250 2.153 -0.097
GaP Gallium monophosphide rPGa 2.250 2.153 -0.097
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.875 0.097
LiCl lithium chloride rLiCl 2.021 2.116 0.096
BH3PH3 borane phosphine rBP 1.937 2.032 0.095
SbCl3 Antimony Trichloride rSbCl 2.333 2.428 0.095
SO+ sulfur monoxide cation rOS 1.424 1.518 0.094
Se2 Selenium diatomic rSeSe 2.166 2.260 0.094
NHCl2 dichloroamine rNCl 1.760 1.853 0.093
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
GaP Gallium monophosphide rPGa 2.250 2.340 0.090
As4 Arsenic tetramer rAsAs 2.435 2.525 0.090
GeF Germanium monofluoride rFGe 1.745 1.835 0.090
PO Phosphorus monoxide rPO 1.476 1.563 0.087
CH2Cl chloromethyl radical rCCl 1.691 1.778 0.087
CH2Cl chloromethyl radical rCCl 1.691 1.778 0.087
GeBr4 Germanium tetrabromide rGeBr 2.272 2.359 0.087
CHFClBr fluorochlorobromomethane rCCl 1.745 1.832 0.087
CH2Cl chloromethyl radical rCCl 1.691 1.778 0.087
CH2Cl chloromethyl radical rCCl 1.691 1.778 0.087
GaP Gallium monophosphide rPGa 2.240 2.153 -0.087
GaP Gallium monophosphide rPGa 2.240 2.153 -0.087
GaP Gallium monophosphide rPGa 2.240 2.153 -0.087
GaP Gallium monophosphide rPGa 2.240 2.153 -0.087
CHFClBr fluorochlorobromomethane rCCl 1.745 1.832 0.087
C2H6O2S Dimethyl sulfone rCS 1.777 1.863 0.086
N2 Nitrogen diatomic rNN 1.213 1.127 -0.086
N2 Nitrogen diatomic rNN 1.213 1.127 -0.086
N2 Nitrogen diatomic rNN 1.213 1.127 -0.086
N2 Nitrogen diatomic rNN 1.213 1.127 -0.086
CH2BrCl Methane, bromochloro- rCCl 1.755 1.840 0.085
GeH3F monofluorogermane rGeF 1.731 1.816 0.085
CH2CHCH2F Allyl Fluoride rCF 1.370 1.454 0.084
CH2CHCH2F Allyl Fluoride rCF 1.370 1.454 0.084
SeF4 Selenium tetrafluoride rFSe 1.771 1.854 0.083
C2H4S Thiirane rCS 1.815 1.898 0.083
GeF4 Germanium tetrafluoride rFGe 1.670 1.753 0.083
GeF+ Germanium monofluoride cation rFGe 1.665 1.747 0.081
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.786 0.081
C2H2+ acetylene cation rCC 1.253 1.334 0.081
Si2H2 disilyne rSiSi 2.215 2.296 0.081
OPCl Phosphorus oxychloride rPO 1.462 1.543 0.081
NS Mononitrogen monosulfide rNS 1.497 1.578 0.081
SeO2 Selenium dioxide rSeO 1.607 1.687 0.080
BF Boron monofluoride rBF 1.267 1.347 0.080
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.822 0.080
SeO Selenium monoxide rSeO 1.639 1.719 0.080
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.806 0.077
FSN Thiazyl fluoride rNS 1.448 1.525 0.077
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.875 0.076
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.875 0.076
ClCOClCO Oxalyl chloride rCCl 1.744 1.819 0.075
SiS silicon monosulfide rSiS 1.929 2.004 0.075
CF Fluoromethylidyne rCF 1.276 1.351 0.075
CF2Cl2 difluorodichloromethane rCCl 1.744 1.818 0.074
KH Potassium hydride rKH 2.243 2.317 0.074
GeS Germanium monosulfide rSGe 2.012 2.086 0.073
AlF Aluminum monofluoride rAlF 1.654 1.728 0.073
C4H8O2 Ethyl acetate rCO 1.448 1.521 0.073
CH2CHCH2F Allyl Fluoride rCF 1.382 1.454 0.072
CH2CHCH2F Allyl Fluoride rCF 1.382 1.454 0.072
CH3Cl Methyl chloride rCCl 1.785 1.858 0.072
CH3Cl Methyl chloride rCCl 1.785 1.857 0.072
CH2CHCH2F Allyl Fluoride rCF 1.370 1.442 0.072
CH2CHCH2F Allyl Fluoride rCF 1.370 1.442 0.072
CF2 Difluoromethylene rCF 1.297 1.369 0.072
NF3 Nitrogen trifluoride rNF 1.365 1.435 0.070
CH2ClI chloroiodomethane rCCl 1.774 1.844 0.070
CH2Cl2 Methylene chloride rCCl 1.767 1.836 0.069
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.774 0.068
HOI Hypoiodous acid rOI 1.994 2.062 0.068
CaBr Calcium monobromide rCaBr 2.594 2.660 0.067
TiCl Titanium Monochloride rClTi 2.265 2.331 0.066
SiSe Silicon Monoselenide rSiSe 2.058 2.124 0.066
CH3CH2SH ethanethiol rCS 1.820 1.886 0.066
CHCl3 Chloroform rCCl 1.762 1.827 0.065
GeSe Germanium monoselenide rGeSe 2.135 2.200 0.065
CH2BrF Methane, bromofluoro- rCBr 1.915 1.980 0.065
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.702 0.065
HCF Fluoromethylene rCF 1.305 1.369 0.064
NSe Nitrogen monoselenide rNSe 1.652 1.715 0.063
SiC2 Silicon dicarbide rCSi 1.836 1.899 0.063
C2H5Br Ethyl bromide rCBr 1.950 2.012 0.062
CH3CH2SH ethanethiol rCS 1.820 1.882 0.062
CH3SCH3 Dimethyl sulfide rCS 1.802 1.864 0.062
CCl4 Carbon tetrachloride rCCl 1.767 1.829 0.062
C3H6S3 1,3,5-Trithiane rCS 1.801 1.863 0.061
Si2H2 disilyne rSiH 1.668 1.729 0.061
NO- nitric oxide anion rNO 1.258 1.319 0.061
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.867 0.060
CH2CHCH2F Allyl Fluoride rCF 1.382 1.442 0.060
CH2CHCH2F Allyl Fluoride rCF 1.382 1.442 0.060
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.812 0.060
CH3Br methyl bromide rCBr 1.934 1.993 0.059
C2H4O Ethylene oxide rCO 1.425 1.484 0.059
CH2F2 Methane, difluoro- rCF 1.351 1.409 0.058
SiO Silicon monoxide rSiO 1.510 1.568 0.058
GaH Gallium monohydride rGaH 1.663 1.721 0.058
KOH Potassium hydroxide rOH 0.912 0.969 0.057
CHF3 Methane, trifluoro- rCF 1.328 1.385 0.057
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.421 0.057
GaF Gallium monofluoride rFGa 1.774 1.831 0.057
SbF3 Antimony Trifluoride rFSb 1.880 1.936 0.056
CH3F Methyl fluoride rCF 1.383 1.439 0.056
CH3F Methyl fluoride rCF 1.383 1.439 0.056
HNCS Isothiocyanic acid rCS 1.567 1.622 0.056
CH2FI fluoroiodomethane rCF 1.362 1.417 0.056
C5H6 Propellane rCC 1.596 1.651 0.055
C2H4F2 1,2-difluoroethane rCF 1.390 1.445 0.055
C2H4F2 1,2-difluoroethane rCF 1.390 1.445 0.055
CaC Calcium monocarbide rCCa 2.302 2.356 0.054
CF2O Carbonic difluoride rCF 1.312 1.366 0.054
CH3SH Methanethiol rCS 1.818 1.872 0.054
CH3SH Methanethiol rCS 1.818 1.872 0.054
TeO Tellurium monoxide rOTe 1.825 1.879 0.054
CF3Br Bromotrifluoromethane rCF 1.327 1.380 0.054
CHSNH2 thioformamide rCS 1.626 1.678 0.052
ClOOCl Dichlorine dioxide rOO 1.426 1.374 -0.052
KOH Potassium hydroxide rOK 2.212 2.263 0.052
CH2Br2 dibromomethane rCBr 1.925 1.977 0.052
CH2FCH2CH3 1-Fluoropropane rCF 1.401 1.452 0.051
LiF lithium fluoride rLiF 1.564 1.615 0.051
C2H4F2 1,2-difluoroethane rCF 1.390 1.441 0.051
C2H4F2 1,2-difluoroethane rCF 1.390 1.441 0.051
CF3Cl Methane, chlorotrifluoro- rCF 1.325 1.376 0.051
FO Oxygen monofluoride rFO 1.354 1.405 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
287 molecules.