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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 QCISD/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
CH2BrCl Methane, bromochloro- rCCl 1.755 1.874 0.119
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.932 0.134
CHF2Cl difluorochloromethane rCCl 1.747 1.855 0.108
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.866 0.101
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.192 0.166
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.893 0.117
ClCOClCO Oxalyl chloride rCCl 1.744 1.858 0.114
C6H5Cl chlorobenzene rCCl 1.725 1.846 0.121
CH2O2 Dioxirane rOO 1.516 1.648 0.133
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.534 0.113
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.911 0.115
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.909 0.102
HCCCl Chloroacetylene rCCl 1.637 1.748 0.111
CH2FCl fluorochloromethane rCCl 1.762 1.877 0.115
CH3OCl methyl hypochlorite rOCl 1.674 1.876 0.202
CHFClBr fluorochlorobromomethane rCCl 1.745 1.859 0.114
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.283 0.245
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.911 0.101
GaAs Gallium arsenide rGaAs 2.530 2.631 0.101
CaO Calcium monoxide rOCa 1.822 2.143 0.321
SiF2 Silicon difluoride rFSi 1.590 1.705 0.115
CCl2 dichloromethylene rCCl 1.711 1.889 0.177
CFCl chlorofluoromethylene rCCl 1.714 1.914 0.200
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.929 0.113
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.816 0.112
SF6 Sulfur Hexafluoride rSF 1.561 1.732 0.171
SO2F2 Sulfuryl fluoride rFS 1.530 1.746 0.216
SO2F2 Sulfuryl fluoride rOS 1.405 1.621 0.216
HNCS Isothiocyanic acid rCN 1.207 1.666 0.459
HNCS Isothiocyanic acid rCS 1.567 1.203 -0.364
CH3SO2NH2 methanesulfonamide rCN 1.207 1.826 0.619
HO2 Hydroperoxy radical rOO 1.331 1.466 0.135
CBr Carbon monobromide rCBr 1.821 1.990 0.169
SiH2Cl2 dichlorosilane rSiCl 2.033 2.202 0.169
SeO2 Selenium dioxide rSeO 1.607 1.724 0.117
SO2 Sulfur dioxide rSO 1.432 1.644 0.212
KCl Potassium Chloride rKCl 2.667 2.865 0.198
LiCl lithium chloride rLiCl 2.021 2.134 0.113
C2Cl2 dichloroacetylene rCCl 1.612 1.745 0.133
KH Potassium hydride rKH 2.243 2.410 0.167
Br2 Bromine diatomic rBrBr 2.281 2.513 0.232
KBr Potassium Bromide rKBr 2.821 2.982 0.161
CuCl Copper monochloride rCuCl 2.051 2.327 0.276
Cl2+ chlorine diatomic cation rClCl 1.892 2.177 0.285
Cl2 Chlorine diatomic rClCl 1.988 2.261 0.273
HNO2 Nitrous acid rNO 1.442 1.544 0.102
F2SO Thionyl Fluoride rOS 1.413 1.615 0.202
F2SO Thionyl Fluoride rFS 1.585 1.773 0.188
SF4 Sulfur tetrafluoride rSF 1.545 1.732 0.187
SF4 Sulfur tetrafluoride rSF 1.646 1.787 0.141
AsCl3 Arsenous trichloride rClAs 2.166 2.328 0.163
BrF3 Bromine trifluoride rFBr 1.721 1.864 0.143
BrF3 Bromine trifluoride rFBr 1.810 1.926 0.116
KF Potassium Fluoride rKF 2.171 2.279 0.108
BrF5 bromine pentafluoride rFBr 1.689 1.865 0.176
BrF5 bromine pentafluoride rFBr 1.774 1.898 0.124
PBr3 Phosphorus tribromide rPBr 2.220 2.402 0.181
SiBr4 Silicon tetrabromide rSiBr 2.183 2.289 0.106
ClF Chlorine monofluoride rFCl 1.628 1.797 0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.810 0.213
ClF3 Chlorine trifluoride rFCl 1.697 1.902 0.206
GeCl Germanium monochloride rClGe 2.164 2.325 0.161
CaBr Calcium monobromide rCaBr 2.594 2.842 0.249
S2Cl2 Disulfur dichloride rSS 1.931 2.209 0.278
S2Cl2 Disulfur dichloride rSCl 2.057 2.304 0.247
GeCl2 Germanium dichloride rClGe 2.186 2.315 0.129
S8 Octasulfur rSS 2.059 2.290 0.231
SCl2 Sulfur dichloride rSCl 2.013 2.272 0.259
SiF+ silicon monofluoride cation rFSi 1.527 1.659 0.132
SiF silicon monofluoride rSiF 1.604 1.724 0.120
LiK Lithium Potassium rLiK 3.270 3.481 0.211
NS Mononitrogen monosulfide rNS 1.497 1.647 0.150
NS+ nitrogen sulfide cation rNS 1.440 1.544 0.104
NSe Nitrogen monoselenide rNSe 1.652 1.784 0.132
FO Oxygen monofluoride rFO 1.354 1.478 0.124
GaP Gallium monophosphide rPGa 2.450 2.341 -0.109
SiP Silicon monophosphide rSiP 2.078 2.225 0.148
PO2 Phosphorus dioxide rPO 1.467 1.644 0.177
CaOH Calcium monohydroxide rOCa 1.976 2.105 0.129
P2 Phosphorus diatomic rPP 1.893 2.019 0.126
Se2 Selenium diatomic rSeSe 2.166 2.310 0.144
As4 Arsenic tetramer rAsAs 2.435 2.618 0.183
NCl nitrogen monochloride rNCl 1.611 1.858 0.247
PS phosphorus sulfide rPS 1.900 2.091 0.191
ClOOCl Dichlorine dioxide rOCl 1.704 1.924 0.219
LiS Lithium monosulfide rLiS 2.150 2.268 0.118
Ar2 Argon dimer rArAr 3.758 4.426 0.668
Si2 Silicon diatomic rSiSi 2.246 2.394 0.148
H2S2 Disulfane rSS 2.056 2.305 0.249
SiH3Br bromosilane rSiBr 2.210 2.337 0.127
CuF Copper monofluoride rCuF 1.745 1.899 0.154
HOBr Hypobromous acid rBrO 1.834 1.968 0.134
AlCl Aluminum monochloride rAlCl 2.130 2.317 0.187
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.617 0.208
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.744 0.205
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.763 0.167
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.336 0.306
SF5Cl sulfur chloropentafluoride rFS 1.576 1.746 0.170
SF2 sulfur difluoride rSF 1.587 1.750 0.163
CaF Calcium monofluoride rFCa 1.967 2.117 0.150
SO Sulfur monoxide rSO 1.481 1.680 0.198
SO Sulfur monoxide rOS 1.500 1.680 0.180
SO+ sulfur monoxide cation rOS 1.424 1.594 0.170
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.432 0.392
BrCl Bromine monochloride rClBr 2.136 2.385 0.249
BrF Bromine monofluoride rFBr 1.759 1.882 0.123
CrH Chromium hydride rHCr 1.655 1.824 0.169
NBr nitrogen monobromide rNBr 1.765 1.989 0.224
Be2 Beryllium diatomic rBeBe 2.460 4.756 2.296
PO- phosphorus monoxide anion rOP 1.540 1.703 0.163
PO Phosphorus monoxide rPO 1.476 1.630 0.154
CaH Calcium monohydride rCaH 2.003 2.213 0.210
H2O3 Hydrogen trioxide rOO 1.428 1.538 0.110
SiBr Silicon monobromide rSiBr 2.209 2.387 0.178
SiF3 Silicon trifluoride radical rFSi 1.565 1.684 0.119
SCl sulfur monochloride rSCl 1.975 2.253 0.278
CaCl calcium monochloride rClCa 2.437 2.715 0.279
BrO Bromine monoxide rOBr 1.718 1.912 0.195
PF+ phosphorus monofluoride cation rFP 1.500 1.673 0.173
SF Monosulfur monofluoride rSF 1.599 1.763 0.163
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.846 0.111
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.842 0.114
GaCl Gallium monochloride rClGa 2.202 2.332 0.130
FSN Thiazyl fluoride rFS 1.643 1.849 0.206
FSN Thiazyl fluoride rNS 1.448 1.610 0.162
TiCl Titanium Monochloride rClTi 2.265 2.391 0.126
CaS Calcium sulfide rSCa 2.318 2.721 0.404
OPCl Phosphorus oxychloride rPCl 2.059 2.311 0.253
OPCl Phosphorus oxychloride rPO 1.462 1.601 0.139
S2+ sulfur dimer cation rSS 1.825 2.025 0.200
AlN Aluminum nitride rNAl 1.786 1.899 0.113
S2N2 Disulfur dinitride rNS 1.642 1.841 0.199
Na2 Sodium diatomic rNaNa 3.079 3.189 0.110
K2 Potassium dimer rKK 3.905 4.225 0.320
Mg2 Magnesium diatomic rMgMg 3.891 5.861 1.970
CaC Calcium monocarbide rCCa 2.302 2.507 0.206
NaS Sodium sulfide rNaS 2.489 2.591 0.102
139 molecules.