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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 MP2=FULL/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
CHCl3 Chloroform rCCl 1.762 1.868 0.106
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.622 0.137
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.917 0.118
CH3Cl Methyl chloride rCCl 1.785 1.908 0.123
CH2BrCl Methane, bromochloro- rCCl 1.755 1.897 0.142
CH3CH2Cl Ethyl chloride rCCl 1.789 1.917 0.128
CH2CHCl Ethene, chloro- rCCl 1.726 1.852 0.126
CH2Cl2 Methylene chloride rCCl 1.772 1.881 0.109
CH3SCH3 Dimethyl sulfide rCS 1.802 1.904 0.102
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.924 0.126
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.892 0.126
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.829 0.119
CH3COCl Acetyl Chloride rCCl 1.798 2.019 0.221
CCl2O Phosgene rCCl 1.737 1.895 0.158
CHF2Cl difluorochloromethane rCCl 1.747 1.919 0.172
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.881 0.116
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.173 0.147
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.899 0.123
ClCOClCO Oxalyl chloride rCCl 1.744 1.911 0.167
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.912 0.122
C6H5Cl chlorobenzene rCCl 1.725 1.848 0.123
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.828 0.111
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.842 0.124
C3H6S Thietane rCS 1.847 1.958 0.111
CH2BrF Methane, bromofluoro- rCBr 1.915 2.019 0.104
C2H4S Thiirane rCS 1.815 1.958 0.143
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.919 0.100
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.912 0.105
HCCCl Chloroacetylene rCCl 1.637 1.741 0.104
CH2FCl fluorochloromethane rCCl 1.762 1.921 0.158
CH3OCl methyl hypochlorite rOCl 1.674 1.847 0.173
CH3OCl methyl hypochlorite rCO 1.389 1.492 0.103
CHFClBr fluorochlorobromomethane rCCl 1.745 1.905 0.160
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.909 0.105
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.905 0.101
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.296 0.258
GaAs Gallium arsenide rGaAs 2.530 2.667 0.137
CaO Calcium monoxide rOCa 1.822 1.988 0.166
CCl2 dichloromethylene rCCl 1.711 1.895 0.184
CFCl chlorofluoromethylene rCCl 1.714 1.979 0.265
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.926 0.110
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.844 0.140
SO2F2 Sulfuryl fluoride rFS 1.530 1.670 0.140
SO2F2 Sulfuryl fluoride rOS 1.405 1.533 0.128
HNCS Isothiocyanic acid rCN 1.207 1.648 0.441
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.370
CH3SO2NH2 methanesulfonamide rCN 1.207 1.787 0.581
CCl carbon monochloride rCCl 1.649 1.856 0.207
CBr Carbon monobromide rCBr 1.821 1.962 0.141
SiH2Cl2 dichlorosilane rSiCl 2.033 2.187 0.154
CH3S thiomethoxy rCS 1.791 1.900 0.109
SO2 Sulfur dioxide rSO 1.432 1.609 0.177
SO3 Sulfur trioxide rSO 1.418 1.577 0.160
AlCl3 Aluminum trichloride rAlCl 2.060 2.180 0.120
KCl Potassium Chloride rKCl 2.667 2.844 0.177
I2 Iodine diatomic rII 2.665 2.918 0.253
C2Cl2 dichloroacetylene rCCl 1.612 1.736 0.124
HClO4 perchloric acid rOCl 1.641 1.899 0.258
HClO4 perchloric acid rOCl 1.404 1.600 0.196
HClO4 perchloric acid rOCl 1.414 1.594 0.180
KH Potassium hydride rKH 2.243 2.382 0.139
SOCl2 thionyl chloride rSCl 2.076 2.494 0.418
SOCl2 thionyl chloride rSO 1.443 1.550 0.107
PCl3 Phosphorus trichloride rPCl 2.043 2.275 0.232
Br2 Bromine diatomic rBrBr 2.281 2.489 0.208
KBr Potassium Bromide rKBr 2.821 3.011 0.190
O2 Oxygen diatomic rOO 1.208 1.392 0.184
O2- oxygen diatomic anion rOO 1.350 1.469 0.119
Cl2+ chlorine diatomic cation rClCl 1.892 2.259 0.367
Cl2 Chlorine diatomic rClCl 1.988 2.257 0.269
F2SO Thionyl Fluoride rFS 1.585 1.710 0.125
F2SO Thionyl Fluoride rOS 1.413 1.533 0.121
SF4 Sulfur tetrafluoride rSF 1.545 1.663 0.118
AsCl3 Arsenous trichloride rClAs 2.166 2.326 0.161
IBr Iodine monobromide rBrI 2.469 2.691 0.222
PBr3 Phosphorus tribromide rPBr 2.220 2.435 0.214
SiBr4 Silicon tetrabromide rSiBr 2.183 2.322 0.139
ClF Chlorine monofluoride rFCl 1.628 1.758 0.129
ClF3 Chlorine trifluoride rFCl 1.597 1.770 0.173
ClF3 Chlorine trifluoride rFCl 1.697 1.860 0.163
HOCl hypochlorous acid rClO 1.691 1.842 0.151
ICl Iodine monochloride rClI 2.321 2.543 0.222
Cl2O Dichlorine monoxide rClO 1.696 1.872 0.177
CaBr Calcium monobromide rCaBr 2.594 2.866 0.272
S2Cl2 Disulfur dichloride rSS 1.931 2.241 0.310
S2Cl2 Disulfur dichloride rSCl 2.057 2.306 0.249
SiHCl3 Trichlorosilane rSiCl 2.020 2.168 0.148
O3 Ozone rOO 1.278 1.389 0.111
OClO Chlorine dioxide rClO 1.470 1.691 0.221
GeCl2 Germanium dichloride rClGe 2.186 2.294 0.108
SiO Silicon monoxide rSiO 1.510 1.612 0.103
S8 Octasulfur rSS 2.059 2.305 0.246
N2O3 Dinitrogen trioxide rNN 1.864 2.085 0.221
N2O3 Dinitrogen trioxide rNO 1.142 1.244 0.102
SCl2 Sulfur dichloride rSCl 2.013 2.283 0.270
LiK Lithium Potassium rLiK 3.270 3.514 0.244
NS+ nitrogen sulfide cation rNS 1.440 1.626 0.186
NaK Sodium Potassium rNaK 3.589 3.701 0.112
FO Oxygen monofluoride rFO 1.354 1.526 0.171
GaP Gallium monophosphide rPGa 2.450 2.348 -0.102
SiP Silicon monophosphide rSiP 2.078 2.228 0.151
LiO lithium oxide rLiO 1.688 1.560 -0.128
PO2 Phosphorus dioxide rPO 1.467 1.575 0.109
Ne2 Neon dimer rNeNe 3.100 2.841 -0.259
P2 Phosphorus diatomic rPP 1.893 2.081 0.188
P4 Phosphorus tetramer rPP 2.210 2.516 0.306
Se2 Selenium diatomic rSeSe 2.166 2.380 0.214
As4 Arsenic tetramer rAsAs 2.435 2.665 0.230
NCl nitrogen monochloride rNCl 1.611 1.783 0.173
PS phosphorus sulfide rPS 1.900 2.090 0.190
ClOOCl Dichlorine dioxide rOCl 1.704 1.880 0.175
NaLi lithium sodium rLiNa 2.889 3.024 0.135
SiS silicon monosulfide rSiS 1.929 2.055 0.125
Ar2 Argon dimer rArAr 3.758 4.080 0.322
Si2 Silicon diatomic rSiSi 2.246 2.414 0.168
BrNO Nitrosyl bromide rNBr 2.140 2.252 0.112
ClNO2 Nitryl chloride rNCl 1.840 2.107 0.267
P2H4 H2PPH2 rPP 2.219 2.400 0.181
H2S2 Disulfane rSS 2.056 2.317 0.260
SiH3Br bromosilane rSiBr 2.210 2.364 0.154
SiH3Cl chlorosilane rSiCl 2.051 2.212 0.162
CuF Copper monofluoride rCuF 1.745 1.622 -0.123
SiCl2 Dichlorosilylene rSiCl 2.076 2.246 0.170
AlCl Aluminum monochloride rAlCl 2.130 2.287 0.157
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.662 0.123
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.529 0.120
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.374 0.344
SF2 sulfur difluoride rSF 1.587 1.696 0.109
HPO HPO rPO 1.512 1.627 0.115
CaF Calcium monofluoride rFCa 1.967 2.083 0.116
SO Sulfur monoxide rOS 1.500 1.700 0.200
SO+ sulfur monoxide cation rOS 1.424 1.563 0.139
SO Sulfur monoxide rSO 1.481 1.607 0.126
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.402 0.362
BrCl Bromine monochloride rClBr 2.136 2.370 0.234
SiCl Clorosilylidyne rSiCl 2.061 2.255 0.193
CrH Chromium hydride rHCr 1.655 1.761 0.106
NBr nitrogen monobromide rNBr 1.765 1.879 0.114
HNO Nitrosyl hydride rNO 1.209 1.329 0.120
Li2 Lithium diatomic rLiLi 2.673 2.792 0.119
Be2 Beryllium diatomic rBeBe 2.460 4.211 1.751
PO- phosphorus monoxide anion rOP 1.540 1.698 0.158
CaH Calcium monohydride rCaH 2.003 2.184 0.181
SiBr Silicon monobromide rSiBr 2.209 2.404 0.195
MgCl magnesium monochloride rMgCl 2.199 2.312 0.113
ClO Monochlorine monoxide rClO 1.596 1.704 0.108
SCl sulfur monochloride rSCl 1.975 2.183 0.207
CaCl calcium monochloride rClCa 2.437 2.700 0.263
PF+ phosphorus monofluoride cation rFP 1.500 1.602 0.102
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.857 0.122
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.853 0.125
GaCl Gallium monochloride rClGa 2.202 2.312 0.110
PCl phosphorus chloride rPCl 2.018 2.255 0.238
PN Phosphorus mononitride rPN 1.491 1.646 0.155
FSN Thiazyl fluoride rFS 1.643 1.788 0.145
TiCl Titanium Monochloride rClTi 2.265 2.388 0.123
CaS Calcium sulfide rSCa 2.318 2.635 0.317
AlP Aluminum monophosphide rAlP 2.220 2.108 -0.112
SSO Disulfur monoxide rSS 1.884 2.108 0.224
SSO Disulfur monoxide rSO 1.456 1.672 0.215
OPCl Phosphorus oxychloride rPCl 2.059 2.380 0.321
OPCl Phosphorus oxychloride rPO 1.462 1.578 0.116
S2 Sulfur diatomic rSS 1.889 2.164 0.275
As2 Arsenic diatomic rAsAs 2.103 2.281 0.179
S2N2 Disulfur dinitride rNS 1.642 1.939 0.297
Na2 Sodium diatomic rNaNa 3.079 3.231 0.152
K2 Potassium dimer rKK 3.905 4.221 0.316
AsN Arsenic mononitride rNAs 1.618 1.762 0.144
Mg2 Magnesium diatomic rMgMg 3.891 2.584 -1.306
ClOF3 Chlorine trifluoride oxide rFCl 1.603 2.574 0.971
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.973 0.260
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.580 0.175
Al2 Aluminum diatomic rAlAl 2.701 2.543 -0.158
ClS2 Sulfur chloride rSS 1.906 2.181 0.275
ClS2 Sulfur chloride rSCl 2.071 2.237 0.166
CaC Calcium monocarbide rCCa 2.302 2.473 0.172
179 molecules.