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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 HF/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
NH3NH3 Ammonia Dimer rCC 1.389 1.004 -0.385
H2ONH3 Water Ammonia Dimer rNH 2.983 1.934 -1.049
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.678 0.193
C2H6O2S Dimethyl sulfone rSO 1.431 1.592 0.161
CH3Cl Methyl chloride rCCl 1.785 1.892 0.107
CH2BrCl Methane, bromochloro- rCCl 1.755 1.866 0.111
CH3CH2Cl Ethyl chloride rCCl 1.789 1.904 0.115
CH2CHCl Ethene, chloro- rCCl 1.726 1.829 0.103
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.913 0.115
CH3COCl Acetyl Chloride rCCl 1.798 1.931 0.133
CHF2Cl difluorochloromethane rCCl 1.747 1.868 0.121
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.144 0.118
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.916 0.135
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.896 0.103
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.876 0.100
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.906 0.116
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.893 0.103
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.903 0.123
SiC silicon monocarbide rCSi 1.722 1.836 0.114
C2H4S Thiirane rCS 1.815 1.934 0.119
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.920 0.117
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.902 0.106
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.918 0.105
CH2FCl fluorochloromethane rCCl 1.762 1.886 0.124
CHFClBr fluorochlorobromomethane rCCl 1.745 1.860 0.115
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.246 0.208
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.905 0.111
GaAs Gallium arsenide rGaAs 2.530 2.680 0.150
CaO Calcium monoxide rOCa 1.822 2.280 0.458
CCl2 dichloromethylene rCCl 1.711 1.848 0.137
CFCl chlorofluoromethylene rCCl 1.714 1.922 0.208
SO2F2 Sulfuryl fluoride rOS 1.405 1.532 0.127
CH3SO2NH2 methanesulfonamide rCN 1.207 1.706 0.499
CCl carbon monochloride rCCl 1.649 1.856 0.207
CBr Carbon monobromide rCBr 1.821 1.982 0.161
SiH2Cl2 dichlorosilane rSiCl 2.033 2.161 0.128
SO3 Sulfur trioxide rSO 1.418 1.532 0.115
KCl Potassium Chloride rKCl 2.667 2.829 0.162
I2 Iodine diatomic rII 2.665 2.865 0.199
HClO4 perchloric acid rOCl 1.414 2.397 0.983
HClO4 perchloric acid rOCl 1.404 2.199 0.795
HClO4 perchloric acid rOCl 1.641 1.759 0.118
ClFO3 Perchloryl fluoride rClO 1.400 2.301 0.901
H2SO4 Sulfuric acid rSO 1.422 1.549 0.127
KH Potassium hydride rKH 2.243 2.361 0.118
SOCl2 thionyl chloride rSCl 2.076 2.289 0.213
PCl3 Phosphorus trichloride rPCl 2.043 2.220 0.177
Br2 Bromine diatomic rBrBr 2.281 2.443 0.162
KBr Potassium Bromide rKBr 2.821 2.998 0.177
Cl2 Chlorine diatomic rClCl 1.988 2.193 0.205
Cl2+ chlorine diatomic cation rClCl 1.892 2.095 0.204
F2SO Thionyl Fluoride rOS 1.413 1.529 0.116
AsCl3 Arsenous trichloride rClAs 2.166 2.283 0.118
IBr Iodine monobromide rBrI 2.469 2.641 0.172
PBr3 Phosphorus tribromide rPBr 2.220 2.386 0.166
SiBr4 Silicon tetrabromide rSiBr 2.183 2.295 0.112
ICl Iodine monochloride rClI 2.321 2.490 0.169
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.253 0.177
SO2Cl2 Sulfuryl chloride rSO 1.443 1.552 0.109
GeCl Germanium monochloride rClGe 2.164 2.293 0.129
CaBr Calcium monobromide rCaBr 2.594 2.852 0.258
S2Cl2 Disulfur dichloride rSS 1.931 2.216 0.285
S2Cl2 Disulfur dichloride rSCl 2.057 2.232 0.175
SiHCl3 Trichlorosilane rSiCl 2.020 2.138 0.118
Cl3PO Phosphoryl chloride rPCl 1.989 2.169 0.180
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.123 0.104
PCl5 Phosphorus pentachloride rPCl 2.124 2.318 0.194
PCl5 Phosphorus pentachloride rPCl 2.020 2.195 0.175
OClO Chlorine dioxide rClO 1.470 1.693 0.224
S8 Octasulfur rSS 2.059 2.246 0.187
N2O4 Dinitrogen tetroxide rNN 1.782 1.638 -0.144
N2O3 Dinitrogen trioxide rNN 1.864 1.672 -0.192
SCl2 Sulfur dichloride rSCl 2.013 2.222 0.209
LiK Lithium Potassium rLiK 3.270 3.536 0.266
NS Mononitrogen monosulfide rNS 1.497 1.598 0.101
SiN Silicon nitride rSiN 1.575 1.765 0.190
VO Vanadium monoxide rVO 1.589 1.711 0.122
NaK Sodium Potassium rNaK 3.589 3.707 0.118
FO Oxygen monofluoride rFO 1.354 2.369 1.015
GaP Gallium monophosphide rPGa 2.110 2.215 0.105
LiO lithium oxide rLiO 1.688 1.552 -0.136
Ne2+ Neon dimer cation rNeNe 1.765 1.656 -0.109
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
P4 Phosphorus tetramer rPP 2.210 2.413 0.203
Se2 Selenium diatomic rSeSe 2.166 2.266 0.100
As4 Arsenic tetramer rAsAs 2.435 2.584 0.149
Cu2 Copper dimer rCuCu 2.220 2.461 0.241
NCl nitrogen monochloride rNCl 1.611 2.654 1.043
AlS Aluminum sulfide rAlS 2.029 2.146 0.117
PS phosphorus sulfide rPS 1.900 2.281 0.381
CP Carbon monophosphide rCP 1.562 1.679 0.116
NaLi lithium sodium rLiNa 2.889 3.036 0.147
Ar2 Argon dimer rArAr 3.758 4.152 0.394
P2H4 H2PPH2 rPP 2.219 2.358 0.139
H2S2 Disulfane rSS 2.056 2.264 0.208
SiH3Br bromosilane rSiBr 2.210 2.347 0.137
SiH3Cl chlorosilane rSiCl 2.051 2.190 0.140
CuF Copper monofluoride rCuF 1.745 1.611 -0.133
CuH Copper monohydride rCuH 1.463 1.355 -0.108
SiCl2 Dichlorosilylene rSiCl 2.076 2.218 0.142
AlCl Aluminum monochloride rAlCl 2.130 2.280 0.149
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.542 0.133
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.274 0.244
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.387 0.347
BrCl Bromine monochloride rClBr 2.136 2.317 0.181
SiCl Clorosilylidyne rSiCl 2.061 2.241 0.179
CrH Chromium hydride rHCr 1.655 1.779 0.124
NBr nitrogen monobromide rNBr 1.765 2.810 1.045
Li2 Lithium diatomic rLiLi 2.673 2.816 0.143
Be2 Beryllium diatomic rBeBe 2.460 4.960 2.500
PO Phosphorus monoxide rPO 1.476 1.657 0.181
CaH Calcium monohydride rCaH 2.003 2.167 0.164
AlO Aluminum monoxide rAlO 1.618 1.718 0.100
SiBr Silicon monobromide rSiBr 2.209 2.398 0.189
MgCl magnesium monochloride rMgCl 2.199 2.303 0.104
SCl sulfur monochloride rSCl 1.975 2.653 0.678
CaCl calcium monochloride rClCa 2.437 2.683 0.246
BrO Bromine monoxide rOBr 1.718 2.945 1.227
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.831 0.103
GaCl Gallium monochloride rClGa 2.202 2.309 0.107
PCl phosphorus chloride rPCl 2.018 2.256 0.238
FSN Thiazyl fluoride rNS 1.448 1.567 0.119
BBr Boron monobromide rBBr 1.888 1.989 0.101
TiCl Titanium Monochloride rClTi 2.265 2.402 0.137
CaS Calcium sulfide rSCa 2.318 2.633 0.315
AlP Aluminum monophosphide rAlP 2.260 2.391 0.131
SSO Disulfur monoxide rSS 1.884 2.084 0.199
OPCl Phosphorus oxychloride rPCl 2.059 2.288 0.229
S2 Sulfur diatomic rSS 1.889 2.026 0.136
Na2 Sodium diatomic rNaNa 3.079 3.228 0.149
K2 Potassium dimer rKK 3.905 4.221 0.316
Mg2 Magnesium diatomic rMgMg 3.891 2.531 -1.360
ONNO NO dimer rNN 2.236 1.708 -0.528
CaC Calcium monocarbide rCCa 2.302 2.450 0.149
135 molecules.