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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 PBEPBE/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
CH2BrCl Methane, bromochloro- rCCl 1.755 1.855 0.100
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.927 0.129
CHF2Cl difluorochloromethane rCCl 1.747 1.864 0.117
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.177 0.151
ClCOClCO Oxalyl chloride rCCl 1.744 1.851 0.107
CH2BrF Methane, bromofluoro- rCBr 1.915 2.018 0.103
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.898 0.102
CH2FCl fluorochloromethane rCCl 1.762 1.877 0.115
CH3OCl methyl hypochlorite rOCl 1.674 1.877 0.203
CHFClBr fluorochlorobromomethane rCCl 1.745 1.855 0.110
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.516 0.109
CaO Calcium monoxide rOCa 1.822 2.142 0.320
SiF2 Silicon difluoride rFSi 1.590 1.720 0.130
CFCl chlorofluoromethylene rCCl 1.714 1.903 0.189
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.805 0.101
SO2F2 Sulfuryl fluoride rFS 1.530 1.782 0.252
SO2F2 Sulfuryl fluoride rOS 1.405 1.601 0.196
HNCS Isothiocyanic acid rCN 1.207 1.633 0.426
HNCS Isothiocyanic acid rCS 1.567 1.210 -0.356
CH3SO2NH2 methanesulfonamide rCN 1.207 1.872 0.665
CBr Carbon monobromide rCBr 1.821 1.942 0.121
SiH2Cl2 dichlorosilane rSiCl 2.033 2.182 0.149
KCl Potassium Chloride rKCl 2.667 2.816 0.150
HClO4 perchloric acid rOCl 1.641 2.030 0.389
HClO4 perchloric acid rOCl 1.404 1.704 0.300
HClO4 perchloric acid rOCl 1.414 1.694 0.280
SOCl2 thionyl chloride rSCl 2.076 2.353 0.277
SOCl2 thionyl chloride rSO 1.443 1.614 0.171
Br2 Bromine diatomic rBrBr 2.281 2.467 0.186
KBr Potassium Bromide rKBr 2.821 2.931 0.110
Cl2+ chlorine diatomic cation rClCl 1.892 2.138 0.247
Cl2 Chlorine diatomic rClCl 1.988 2.208 0.220
F2SO Thionyl Fluoride rFS 1.585 1.802 0.217
F2SO Thionyl Fluoride rOS 1.413 1.594 0.181
SF4 Sulfur tetrafluoride rSF 1.545 1.760 0.215
SF4 Sulfur tetrafluoride rSF 1.646 1.811 0.165
AsCl3 Arsenous trichloride rClAs 2.166 2.309 0.144
BrF3 Bromine trifluoride rFBr 1.721 1.902 0.181
BrF3 Bromine trifluoride rFBr 1.810 1.953 0.143
KF Potassium Fluoride rKF 2.171 2.294 0.122
BrF5 bromine pentafluoride rFBr 1.689 1.901 0.212
BrF5 bromine pentafluoride rFBr 1.774 1.931 0.157
PBr3 Phosphorus tribromide rPBr 2.220 2.373 0.153
ClF Chlorine monofluoride rFCl 1.628 1.785 0.157
ClF3 Chlorine trifluoride rFCl 1.597 1.893 0.296
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
He2+ helium dimer cation rHeHe 1.081 1.269 0.188
GeCl Germanium monochloride rClGe 2.164 2.296 0.132
CaBr Calcium monobromide rCaBr 2.594 2.818 0.224
GeCl2 Germanium dichloride rClGe 2.186 2.298 0.112
SCl2 Sulfur dichloride rSCl 2.013 2.229 0.216
SiF+ silicon monofluoride cation rFSi 1.527 1.670 0.144
SiF silicon monofluoride rSiF 1.604 1.734 0.130
LiK Lithium Potassium rLiK 3.270 3.389 0.119
NS Mononitrogen monosulfide rNS 1.497 1.623 0.126
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
SiP Silicon monophosphide rSiP 2.078 2.192 0.115
CaOH Calcium monohydroxide rOCa 1.976 2.108 0.132
Ne2 Neon dimer rNeNe 3.100 2.532 -0.568
Ne2+ Neon dimer cation rNeNe 1.765 1.919 0.154
P2 Phosphorus diatomic rPP 1.893 1.996 0.103
Se2 Selenium diatomic rSeSe 2.166 2.293 0.127
As4 Arsenic tetramer rAsAs 2.435 2.572 0.137
Cu2 Copper dimer rCuCu 2.220 2.015 -0.205
NCl nitrogen monochloride rNCl 1.611 1.792 0.182
PS phosphorus sulfide rPS 1.900 2.043 0.143
ClOOCl Dichlorine dioxide rOCl 1.704 2.017 0.313
ClOOCl Dichlorine dioxide rOO 1.426 1.313 -0.112
Ar2 Argon dimer rArAr 3.758 3.878 0.120
H2S2 Disulfane rSS 2.056 2.260 0.204
SiH3Br bromosilane rSiBr 2.210 2.313 0.103
HOBr Hypobromous acid rBrO 1.834 1.962 0.128
AlCl Aluminum monochloride rAlCl 2.130 2.288 0.158
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.773 0.234
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.786 0.190
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.593 0.184
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.326 0.296
SF5Cl sulfur chloropentafluoride rFS 1.576 1.767 0.191
SF2 sulfur difluoride rSF 1.587 1.760 0.172
CaF Calcium monofluoride rFCa 1.967 2.137 0.170
SO Sulfur monoxide rSO 1.481 1.657 0.176
SO Sulfur monoxide rOS 1.500 1.659 0.159
SO+ sulfur monoxide cation rOS 1.424 1.581 0.157
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.409 0.369
BrCl Bromine monochloride rClBr 2.136 2.336 0.200
BrF Bromine monofluoride rFBr 1.759 1.880 0.121
NBr nitrogen monobromide rNBr 1.765 1.921 0.156
PO- phosphorus monoxide anion rOP 1.540 1.705 0.165
PO Phosphorus monoxide rPO 1.476 1.614 0.138
CaH Calcium monohydride rCaH 2.003 2.187 0.184
SiBr Silicon monobromide rSiBr 2.209 2.352 0.143
SiF3 Silicon trifluoride radical rFSi 1.565 1.702 0.137
SCl sulfur monochloride rSCl 1.975 2.186 0.210
CaCl calcium monochloride rClCa 2.437 2.692 0.255
BrO Bromine monoxide rOBr 1.718 1.873 0.155
PF+ phosphorus monofluoride cation rFP 1.500 1.673 0.173
SF Monosulfur monofluoride rSF 1.599 1.755 0.156
GaCl Gallium monochloride rClGa 2.202 2.307 0.105
FSN Thiazyl fluoride rFS 1.643 1.866 0.223
FSN Thiazyl fluoride rNS 1.448 1.569 0.121
CaS Calcium sulfide rSCa 2.318 2.626 0.308
OPCl Phosphorus oxychloride rPCl 2.059 2.283 0.224
OPCl Phosphorus oxychloride rPO 1.462 1.594 0.132
S2+ sulfur dimer cation rSS 1.825 1.992 0.167
S2N2 Disulfur dinitride rNS 1.642 1.842 0.200
Mg2 Magnesium diatomic rMgMg 3.891 3.537 -0.354
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.956 0.353
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.651 0.246
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.958 0.245
CaC Calcium monocarbide rCCa 2.302 2.512 0.210
112 molecules.