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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/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CCl4 Carbon tetrachloride rCCl 1.767 1.872 0.105
CHCl3 Chloroform rCCl 1.762 1.874 0.112
C2H6O2S Dimethyl sulfone rSO 1.431 1.609 0.178
C2H6O2S Dimethyl sulfone rCS 1.777 1.890 0.113
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.884 0.117
CH3Cl Methyl chloride rCCl 1.785 1.923 0.138
CH3SH Methanethiol rCS 1.818 1.925 0.107
CH2BrCl Methane, bromochloro- rCCl 1.755 1.907 0.152
CH3CH2Cl Ethyl chloride rCCl 1.789 1.930 0.141
C2H3Cl Ethene, chloro- rCCl 1.726 1.861 0.135
CH3CH2SH ethanethiol rCS 1.820 1.929 0.109
CH2Cl2 Methylene chloride rCCl 1.767 1.890 0.123
CH3SCH3 Dimethyl sulfide rCS 1.802 1.916 0.114
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.935 0.137
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.899 0.133
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.835 0.125
CH3COCl Acetyl Chloride rCCl 1.798 1.990 0.192
CCl2O Phosgene rCCl 1.737 1.892 0.156
CHF2Cl difluorochloromethane rCCl 1.747 1.922 0.175
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.885 0.120
CFCl3 Trichloromonofluoromethane rCCl 1.764 1.879 0.116
CF2Cl2 difluorodichloromethane rCCl 1.744 1.889 0.145
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.892 0.140
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.177 0.151
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.937 0.156
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.925 0.132
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.909 0.133
CHClCCl2 Trichloroethylene rCCl 1.714 1.832 0.118
CHClCCl2 Trichloroethylene rCCl 1.720 1.834 0.114
CHClCCl2 Trichloroethylene rCCl 1.712 1.817 0.105
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.810 0.104
ClCOClCO Oxalyl chloride rCCl 1.744 1.899 0.155
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.846 0.117
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.925 0.127
C3H7SH 1-Propanethiol rCS 1.820 1.928 0.108
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.923 0.133
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.916 0.134
CH3OCHO methyl formate rCH 1.101 3.149 2.048
CH3OCHO methyl formate rCH 1.086 2.497 1.411
C6H5Cl chlorobenzene rCCl 1.725 1.852 0.127
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.928 0.148
C4H4S Thiophene rCS 1.714 1.833 0.119
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.870 0.128
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.837 0.120
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.851 0.133
C3H6S Thietane rCS 1.847 1.966 0.119
C3H3NO Isoxazole rCH 1.075 1.451 0.376
C2H2N2O Furazan rNO 1.373 1.493 0.120
C2H4O3 trioxolane124 rCN 1.303 2.280 0.977
C3H6S3 1,3,5-Trithiane rCS 1.801 1.906 0.105
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.907 0.171
CH2BrF Methane, bromofluoro- rCBr 1.915 2.031 0.116
C2H4S Thiirane rCS 1.815 1.966 0.151
ClCN chlorocyanogen rCCl 1.629 1.737 0.108
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.940 0.136
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.932 0.136
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.927 0.131
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.929 0.110
C6H4Cl2 1,3-dichlorobenzene rCCl 1.736 1.846 0.111
C4H10O Methyl propyl ether rCC 1.530 1.100 -0.430
C4H10O Methyl propyl ether rCH 1.099 1.467 0.368
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.940 0.127
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.924 0.117
HCCCl Chloroacetylene rCCl 1.637 1.749 0.112
CH2FCl fluorochloromethane rCCl 1.762 1.930 0.168
CH2ClI chloroiodomethane rCCl 1.774 1.913 0.139
CH3OCl methyl hypochlorite rOCl 1.674 1.861 0.187
CH3OCl methyl hypochlorite rCO 1.389 1.495 0.106
CHFClBr fluorochlorobromomethane rCCl 1.745 1.911 0.166
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.906 0.107
CH3NO3 Methyl nitrate rNO 1.402 1.506 0.104
CH3ONO Methyl nitrite rNO 1.398 1.513 0.115
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.312 0.274
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.922 0.112
C3H7N Cyclopropylamine rNH 1.011 3.586 2.575
C3H7N Cyclopropylamine rCC 1.520 2.529 1.009
C3H7N Cyclopropylamine rCN 1.428 1.026 -0.402
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.931 0.137
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.928 0.150
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.746 0.108
GaAs Gallium arsenide rGaAs 2.530 2.700 0.170
CaO Calcium monoxide rOCa 1.822 2.172 0.350
MgO magnesium oxide rMgO 1.749 1.891 0.142
KOH Potassium hydroxide rOK 2.212 2.320 0.108
CCl2 dichloromethylene rCCl 1.711 1.928 0.216
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.916 0.105
CFCl chlorofluoromethylene rCCl 1.714 1.997 0.283
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.934 0.118
HCCl Chloromethylene rCCl 1.696 1.915 0.219
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.849 0.145
ClNO Nitrosyl chloride rNCl 1.975 2.097 0.122
SO2F2 Sulfuryl fluoride rOS 1.405 1.560 0.155
SO2F2 Sulfuryl fluoride rFS 1.530 1.661 0.131
C4H6 1-Methylcyclopropene rCH 1.085 4.225 3.140
C4H6 1-Methylcyclopropene rCH 1.087 3.481 2.394
C4H6 1-Methylcyclopropene rCC 1.476 2.292 0.816
C4H6 1-Methylcyclopropene rCH 1.087 1.843 0.756
C4H6 1-Methylcyclopropene rCH 1.098 1.789 0.691
C4H6 1-Methylcyclopropene rCH 1.098 1.780 0.682
C4H6 1-Methylcyclopropene rCH 1.070 1.553 0.483
C4H6 1-Methylcyclopropene rCC 1.515 1.090 -0.425
C4H6 1-Methylcyclopropene rCC 1.300 1.556 0.256
CH3SO2NH2 methanesulfonamide rCN 1.207 1.795 0.589
OH- hydroxide anion rOH 0.964 1.066 0.102
NHCl2 dichloroamine rNCl 1.760 1.932 0.172
CCl carbon monochloride rCCl 1.649 1.892 0.242
CBr Carbon monobromide rCBr 1.821 2.002 0.181
SiH2Cl2 dichlorosilane rSiCl 2.033 2.194 0.161
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.326 0.288
CH3SSH Hydrogen methyl disulfide rCS 1.823 1.924 0.101
CH2Cl chloromethyl radical rCCl 1.691 1.836 0.145
CH3S thiomethoxy rCS 1.791 1.915 0.124
SO2 Sulfur dioxide rSO 1.432 1.605 0.172
SO3 Sulfur trioxide rSO 1.418 1.589 0.172
AlCl3 Aluminum trichloride rAlCl 2.060 2.184 0.124
KCl Potassium Chloride rKCl 2.667 2.882 0.216
LiCl lithium chloride rLiCl 2.021 2.123 0.102
I2 Iodine diatomic rII 2.665 2.954 0.289
C2Cl2 dichloroacetylene rCCl 1.612 1.743 0.132
HClO4 perchloric acid rOCl 1.641 1.980 0.339
HClO4 perchloric acid rOCl 1.404 1.692 0.288
HClO4 perchloric acid rOCl 1.414 1.688 0.274
ClFO3 Perchloryl fluoride rClO 1.400 1.679 0.279
ClFO3 Perchloryl fluoride rFCl 1.598 1.850 0.252
H2SO4 Sulfuric acid rOH 0.970 3.285 2.315
H2SO4 Sulfuric acid rSO 1.422 1.578 0.156
H2SO4 Sulfuric acid rSO 1.574 1.712 0.138
NaI Sodium Iodide rNaI 2.711 2.841 0.129
KH Potassium hydride rKH 2.243 2.419 0.176
PCl3 Phosphorus trichloride rPCl 2.043 2.289 0.246
Br2 Bromine diatomic rBrBr 2.281 2.518 0.237
KBr Potassium Bromide rKBr 2.821 3.020 0.199
CuCl Copper monochloride rCuCl 2.051 2.180 0.129
F2+ flourine diatomic cation rFF 1.322 1.428 0.106
O2+ diatomic oxygen cation rOO 1.116 1.238 0.121
O2 Oxygen diatomic rOO 1.208 1.320 0.113
Cl2+ chlorine diatomic cation rClCl 1.892 2.220 0.329
Cl2 Chlorine diatomic rClCl 1.988 2.288 0.300
F2O Difluorine monoxide rFO 1.405 1.506 0.101
F2SO Thionyl Fluoride rOS 1.413 1.569 0.157
F2SO Thionyl Fluoride rFS 1.585 1.701 0.115
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.104
SF4 Sulfur tetrafluoride rSF 1.545 1.663 0.118
AsCl3 Arsenous trichloride rClAs 2.166 2.338 0.173
KF Potassium Fluoride rKF 2.171 2.291 0.119
FNO3 Fluorine nitrate rNO 1.507 1.614 0.107
IBr Iodine monobromide rBrI 2.469 2.722 0.253
CaBr2 Calcium dibromide rCaBr 2.616 2.841 0.225
PBr3 Phosphorus tribromide rPBr 2.220 2.452 0.232
SiBr4 Silicon tetrabromide rSiBr 2.183 2.330 0.147
ClF Chlorine monofluoride rFCl 1.628 1.776 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.787 0.191
ClF3 Chlorine trifluoride rFCl 1.697 1.872 0.176
HOCl hypochlorous acid rClO 1.697 1.861 0.163
ICl Iodine monochloride rClI 2.321 2.568 0.247
Cl2O Dichlorine monoxide rClO 1.696 1.869 0.173
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.417 0.341
SO2Cl2 Sulfuryl chloride rSO 1.443 1.601 0.158
GeCl Germanium monochloride rClGe 2.164 2.312 0.149
CaBr Calcium monobromide rCaBr 2.594 2.870 0.276
ClSSCl Disulfur dichloride rSS 1.931 2.255 0.324
ClSSCl Disulfur dichloride rSCl 2.057 2.328 0.271
SiHCl3 Trichlorosilane rSiCl 2.020 2.173 0.153
NCl3 nitrogen trichloride rNCl 1.754 1.950 0.196
Cl3PO Phosphoryl chloride rPCl 1.989 2.249 0.260
Cl3PO Phosphoryl chloride rPO 1.455 1.570 0.115
SbCl3 Antimony Trichloride rSbCl 2.333 2.484 0.151
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.160 0.141
PCl5 Phosphorus pentachloride rPCl 2.020 2.271 0.251
PCl5 Phosphorus pentachloride rPCl 2.124 2.369 0.245
O3 Ozone rOO 1.278 1.655 0.377
GeCl2 Germanium dichloride rClGe 2.186 2.302 0.116
NO- nitric oxide anion rNO 1.258 1.379 0.121
S8 Octasulfur rSS 2.059 2.320 0.261
SCl2 Sulfur dichloride rSCl 2.013 2.304 0.291
GeS Germanium monosulfide rSGe 2.012 2.138 0.126
LiK Lithium Potassium rLiK 3.270 3.486 0.216
MgS magnesium sulfide rMgS 2.143 2.271 0.129
NS+ nitrogen sulfide cation rNS 1.440 1.542 0.102
NSe Nitrogen monoselenide rNSe 1.652 1.776 0.124
NaK Sodium Potassium rNaK 3.589 3.708 0.119
FO Oxygen monofluoride rFO 1.354 1.468 0.114
GeSe Germanium monoselenide rGeSe 2.135 2.259 0.125
SiP Silicon monophosphide rSiP 2.078 2.225 0.147
LiO lithium oxide rLiO 1.688 1.563 -0.125
PO2 Phosphorus dioxide rPO 1.467 1.608 0.141
CaOH Calcium monohydroxide rOCa 1.976 2.092 0.116
P2 Phosphorus diatomic rPP 1.893 2.012 0.119
P4 Phosphorus tetramer rPP 2.210 2.495 0.285
Se2 Selenium diatomic rSeSe 2.166 2.352 0.186
As4 Arsenic tetramer rAsAs 2.435 2.656 0.221
NCl nitrogen monochloride rNCl 1.611 1.884 0.273
SiSe Silicon Monoselenide rSiSe 2.058 2.191 0.132
AlS Aluminum sulfide rAlS 2.029 2.160 0.131
PS phosphorus sulfide rPS 1.900 2.093 0.193
ClOOCl Dichlorine dioxide rOCl 1.704 1.897 0.193
NaLi lithium sodium rLiNa 2.889 2.999 0.110
LiS Lithium monosulfide rLiS 2.150 2.255 0.105
NaO sodium monoxide rONa 2.052 1.902 -0.149
SiS silicon monosulfide rSiS 1.929 2.061 0.132
Ar2 Argon diatomic rArAr 3.758 4.098 0.340
Ar2+ Argon diatomic cation rArAr 2.320 2.599 0.279
S3 Sulfur trimer rSS 1.917 2.185 0.268
SeO Selenium monoxide rSeO 1.639 1.746 0.106
ClNO2 Nitryl chloride rNCl 1.840 2.006 0.166
P2H4 Diphosphine rPP 2.219 2.434 0.215
TeO Tellurium monoxide rOTe 1.825 2.249 0.424
H2S2 Disulfane rSS 2.056 2.341 0.284
SiH3Br bromosilane rSiBr 2.210 2.375 0.165
SiH3Cl chlorosilane rSiCl 2.051 2.221 0.170
SiI4 silicon tetraiodide rSiI 2.432 2.595 0.163
SiCl2 Dichlorosilylene rSiCl 2.076 2.256 0.180
HSiBr monobromosilylene rSiBr 2.237 2.430 0.193
AlCl Aluminum monochloride rAlCl 2.130 2.296 0.166
FSSF Difluorodisulfane rSS 1.890 2.294 0.404
XeF2 Xenon difluoride rFXe 1.974 2.184 0.209
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.558 0.149
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.657 0.118
XeF4 Xenon tetrafluoride rFXe 1.935 2.125 0.190
TiH Titanium monohydride rHTi 1.785 1.902 0.118
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.376 0.346
SF2 sulfur difluoride rSF 1.587 1.701 0.114
CaF Calcium monofluoride rFCa 1.967 2.219 0.252
SO Sulfur monoxide rSO 1.481 1.660 0.179
SO Sulfur monoxide rOS 1.500 1.660 0.160
SO+ sulfur monoxide cation rOS 1.424 1.571 0.147
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.407 0.367
HSSSH trisulfane rHS 1.344 2.330 0.986
HSSSH trisulfane rSS 2.053 2.330 0.277
HSSSH trisulfane rSS 2.054 2.330 0.276
BrCl Bromine monochloride rClBr 2.136 2.397 0.261
HSiCl Chlorosilylene rSiCl 2.067 2.271 0.204
SiCl Clorosilylidyne rSiCl 2.061 2.267 0.205
CrH Chromium hydride rHCr 1.655 1.767 0.112
NF nitrogen fluoride rNF 1.317 1.426 0.109
NBr nitrogen monobromide rNBr 1.765 1.964 0.199
NH2SH Thiohydroxylamine rNS 1.719 1.843 0.124
HOI Hypoiodous acid rOI 1.994 2.095 0.101
Be2 Beryllium diatomic rBeBe 2.460 4.728 2.268
PO- phosphorus monoxide anion rOP 1.540 1.671 0.131
PO Phosphorus monoxide rPO 1.476 1.600 0.124
CaH Calcium monohydride rCaH 2.003 2.220 0.218
SeCl2 Selenium Dichloride rClSe 2.157 2.380 0.223
IO Iodine monoxide rIO 1.868 2.061 0.194
H2O3 Hydrogen trioxide rOO 1.428 1.531 0.103
SiBr Silicon monobromide rSiBr 2.209 2.421 0.212
SiBr+ Silicon monobromide cation rSiBr 2.095 2.289 0.194
MgCl magnesium monochloride rMgCl 2.199 2.316 0.117
ClO Monochlorine monoxide rClO 1.596 1.813 0.217
SCl sulfur monochloride rSCl 1.975 2.287 0.311
FOO Dioxygen monofluoride radical rOO 1.200 1.397 0.197
CaCl calcium monochloride rClCa 2.437 2.703 0.266
BrO+ Bromine monoxide cation rOBr 1.635 1.862 0.227
BrO Bromine monoxide rOBr 1.718 1.886 0.168
PF+ phosphorus monofluoride cation rFP 1.500 1.615 0.115
SF Monosulfur monofluoride rSF 1.599 1.725 0.126
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.866 0.131
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.861 0.133
GaCl Gallium monochloride rClGa 2.202 2.321 0.120
PCl phosphorus chloride rPCl 2.018 2.290 0.272
FSN Thiazyl fluoride rNS 1.448 1.598 0.150
FSN Thiazyl fluoride rFS 1.643 1.777 0.134
BH3PH3 borane phosphine rBP 1.937 2.090 0.153
S4 Sulfur tetramer rSS 2.155 2.520 0.365
S4 Sulfur tetramer rSS 1.898 2.175 0.277
BBr Boron monobromide rBBr 1.888 2.012 0.124
TiCl Titanium Monochloride rClTi 2.265 2.427 0.163
CaS Calcium sulfide rSCa 2.318 2.723 0.405
BCl boron monochloride rBCl 1.719 1.836 0.117
SSO Disulfur monoxide rSS 1.884 2.526 0.641
SSO Disulfur monoxide rSO 1.456 1.616 0.160
OPCl Phosphorus oxychloride rPCl 2.059 2.361 0.302
OPCl Phosphorus oxychloride rPO 1.462 1.569 0.107
AlBr Aluminum monobromide rAlBr 2.295 2.434 0.140
S2 Sulfur diatomic rSS 1.889 2.120 0.230
S2+ sulfur diatomic cation rSS 1.825 2.054 0.229
As2 Arsenic diatomic rAsAs 2.103 2.217 0.114
S2N2 Disulfur dinitride rNS 1.642 1.835 0.193
Na2 Sodium diatomic rNaNa 3.079 3.239 0.160
K2 Potassium diatomic rKK 3.905 4.243 0.338
Mg2 Magnesium diatomic rMgMg 3.891 2.659 -1.232
AlI Aluminum monoiodide rAlI 2.537 2.721 0.184
Al2 Aluminum diatomic rAlAl 2.701 2.571 -0.130
C5H6 Propellane rCC 1.596 1.708 0.112
Si2H2 disilyne rSiSi 2.215 2.369 0.153
HOSH hydrogen thioperoxide rSO 1.662 1.802 0.140
SFCl Sulfur chloride fluoride rSCl 1.994 2.313 0.319
SFCl Sulfur chloride fluoride rFS 1.606 1.711 0.105
CaC Calcium monocarbide rCCa 2.302 2.497 0.196
289 molecules.