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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 CISD/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H6O2S Dimethyl sulfone rSO 1.431 1.590 0.159
CH3Cl Methyl chloride rCCl 1.785 1.912 0.127
CH2BrCl Methane, bromochloro- rCCl 1.755 1.893 0.138
CH2Cl2 Methylene chloride rCCl 1.767 1.878 0.111
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.919 0.121
CHF2Cl difluorochloromethane rCCl 1.747 1.898 0.151
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.867 0.102
CF2Cl2 difluorodichloromethane rCCl 1.744 1.864 0.120
CF3Cl Methane, chlorotrifluoro- rCCl 1.752 1.865 0.113
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.164 0.138
ClCOClCO Oxalyl chloride rCCl 1.744 1.863 0.119
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.896 0.114
C6H5Cl chlorobenzene rCCl 1.725 1.832 0.107
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.852 0.110
C3H3NO Isoxazole rCH 1.075 1.442 0.367
C2H4O3 trioxolane124 rCN 1.303 2.260 0.957
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.881 0.146
CH2BrF Methane, bromofluoro- rCBr 1.915 2.016 0.101
SiC silicon monocarbide rCSi 1.722 1.893 0.171
C2H4S Thiirane rCS 1.815 1.947 0.132
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.914 0.118
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.910 0.114
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.451 0.352
CH2FCl fluorochloromethane rCCl 1.762 1.912 0.150
CH2ClI chloroiodomethane rCCl 1.774 1.900 0.126
CH3OCl methyl hypochlorite rOCl 1.674 1.826 0.152
CHFClBr fluorochlorobromomethane rCCl 1.745 1.890 0.145
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.278 0.240
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.907 0.128
GaAs Gallium arsenide rGaAs 2.530 2.690 0.160
CaO Calcium monoxide rOCa 1.822 2.118 0.296
CCl2 dichloromethylene rCCl 1.711 1.893 0.181
CFCl chlorofluoromethylene rCCl 1.714 1.966 0.252
HCCl Chloromethylene rCCl 1.696 1.896 0.199
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.830 0.126
SO2F2 Sulfuryl fluoride rOS 1.405 1.537 0.132
SO2F2 Sulfuryl fluoride rFS 1.530 1.635 0.105
C4H6 1-Methylcyclopropene rCH 1.085 4.198 3.113
C4H6 1-Methylcyclopropene rCH 1.087 3.455 2.368
C4H6 1-Methylcyclopropene rCC 1.476 2.277 0.801
C4H6 1-Methylcyclopropene rCH 1.087 1.830 0.743
C4H6 1-Methylcyclopropene rCH 1.098 1.779 0.681
C4H6 1-Methylcyclopropene rCH 1.098 1.769 0.671
C4H6 1-Methylcyclopropene rCH 1.070 1.540 0.470
C4H6 1-Methylcyclopropene rCC 1.515 1.084 -0.431
C4H6 1-Methylcyclopropene rCC 1.300 1.542 0.242
CH3SO2NH2 methanesulfonamide rCN 1.207 1.745 0.539
HO2 Hydroperoxy radical rOO 1.331 1.431 0.100
NHCl2 dichloroamine rNCl 1.760 1.896 0.136
CBr Carbon monobromide rCBr 1.821 1.987 0.166
SiH2Cl2 dichlorosilane rSiCl 2.033 2.185 0.152
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.297 0.259
CH2Cl chloromethyl radical rCCl 1.691 1.829 0.138
SO2 Sulfur dioxide rSO 1.432 1.567 0.135
SO3 Sulfur trioxide rSO 1.418 1.558 0.140
KCl Potassium Chloride rKCl 2.667 2.879 0.212
LiCl lithium chloride rLiCl 2.021 2.121 0.101
I2 Iodine diatomic rII 2.665 2.942 0.276
HClO4 perchloric acid rOCl 1.404 1.661 0.257
HClO4 perchloric acid rOCl 1.414 1.661 0.247
HClO4 perchloric acid rOCl 1.641 1.790 0.149
NaI Sodium Iodide rNaI 2.711 2.840 0.128
KH Potassium hydride rKH 2.243 2.419 0.176
SOCl2 thionyl chloride rSCl 2.076 2.373 0.297
SOCl2 thionyl chloride rSO 1.443 1.555 0.112
Br2 Bromine diatomic rBrBr 2.281 2.507 0.226
KBr Potassium Bromide rKBr 2.821 3.018 0.198
Cl2+ chlorine diatomic cation rClCl 1.892 2.202 0.311
Cl2 Chlorine diatomic rClCl 1.988 2.271 0.283
F2SO Thionyl Fluoride rOS 1.413 1.538 0.126
AsCl3 Arsenous trichloride rClAs 2.166 2.318 0.153
IBr Iodine monobromide rBrI 2.469 2.710 0.241
CaBr2 Calcium dibromide rCaBr 2.616 2.837 0.221
PBr3 Phosphorus tribromide rPBr 2.220 2.427 0.207
SiBr4 Silicon tetrabromide rSiBr 2.183 2.318 0.135
ClF Chlorine monofluoride rFCl 1.628 1.759 0.130
ClF3 Chlorine trifluoride rFCl 1.597 1.733 0.137
ClF3 Chlorine trifluoride rFCl 1.697 1.809 0.112
HOCl hypochlorous acid rClO 1.697 1.839 0.141
ICl Iodine monochloride rClI 2.321 2.555 0.235
GeCl Germanium monochloride rClGe 2.164 2.307 0.144
CaBr Calcium monobromide rCaBr 2.594 2.868 0.274
NCl3 nitrogen trichloride rNCl 1.754 1.899 0.146
SbCl3 Antimony Trichloride rSbCl 2.333 2.468 0.135
OClO Chlorine dioxide rClO 1.470 1.712 0.242
GeCl2 Germanium dichloride rClGe 2.186 2.293 0.107
S8 Octasulfur rSS 2.059 2.272 0.213
N2O3 Dinitrogen trioxide rNN 1.864 1.749 -0.115
SCl2 Sulfur dichloride rSCl 2.013 2.277 0.264
LiK Lithium Potassium rLiK 3.270 3.486 0.216
NaK Sodium Potassium rNaK 3.589 3.708 0.119
SiP Silicon monophosphide rSiP 2.078 2.200 0.123
PO2 Phosphorus dioxide rPO 1.467 1.573 0.106
CaOH Calcium monohydroxide rOCa 1.976 2.082 0.106
Ne2 Neon diatomic rNeNe 3.100 2.987 -0.113
Se2 Selenium diatomic rSeSe 2.166 2.335 0.169
As4 Arsenic tetramer rAsAs 2.435 2.623 0.188
Cu2 Copper diatomic rCuCu 2.220 2.726 0.507
NCl nitrogen monochloride rNCl 1.611 1.854 0.243
PS phosphorus sulfide rPS 1.900 2.081 0.181
ClOOCl Dichlorine dioxide rOCl 1.704 1.830 0.126
NaLi lithium sodium rLiNa 2.889 2.999 0.110
LiS Lithium monosulfide rLiS 2.150 2.253 0.103
SiS silicon monosulfide rSiS 1.929 2.034 0.104
Ar2 Argon diatomic rArAr 3.758 4.098 0.340
Ar2+ Argon diatomic cation rArAr 2.320 2.596 0.276
S3 Sulfur trimer rSS 1.917 2.134 0.217
H2S2 Disulfane rSS 2.056 2.320 0.263
SiH3Br bromosilane rSiBr 2.210 2.368 0.158
SiH3Cl chlorosilane rSiCl 2.051 2.214 0.163
SiI4 silicon tetraiodide rSiI 2.432 2.581 0.149
CuF Copper monofluoride rCuF 1.745 1.625 -0.119
HSiBr monobromosilylene rSiBr 2.237 2.420 0.183
AlCl Aluminum monochloride rAlCl 2.130 2.292 0.162
FSSF Difluorodisulfane rSS 1.890 2.252 0.362
XeF2 Xenon difluoride rFXe 1.974 2.077 0.103
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.538 0.129
KrF2 Krypton difluoride rFKr 1.875 2.037 0.162
TiH Titanium monohydride rHTi 1.785 1.896 0.111
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.314 0.284
CaF Calcium monofluoride rFCa 1.967 2.202 0.235
SO Sulfur monoxide rSO 1.481 1.617 0.136
SO Sulfur monoxide rOS 1.500 1.634 0.134
SO+ sulfur monoxide cation rOS 1.424 1.546 0.122
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.397 0.357
HSSSH trisulfane rHS 1.344 2.301 0.957
HSSSH trisulfane rSS 2.053 2.301 0.248
HSSSH trisulfane rSS 2.054 2.301 0.247
BrCl Bromine monochloride rClBr 2.136 2.384 0.248
HSiCl Chlorosilylene rSiCl 2.067 2.262 0.195
SiCl Clorosilylidyne rSiCl 2.061 2.260 0.198
CrH Chromium hydride rHCr 1.655 1.768 0.113
NBr nitrogen monobromide rNBr 1.765 1.943 0.178
NH2SH Thiohydroxylamine rNS 1.719 1.823 0.104
Be2 Beryllium diatomic rBeBe 2.460 4.573 2.113
PO- phosphorus monoxide anion rOP 1.540 1.658 0.118
CaH Calcium monohydride rCaH 2.003 2.220 0.218
SeCl2 Selenium Dichloride rClSe 2.157 2.359 0.202
IO Iodine monoxide rIO 1.868 2.028 0.161
SiBr Silicon monobromide rSiBr 2.209 2.414 0.205
SiBr+ Silicon monobromide cation rSiBr 2.095 2.262 0.167
ClO Monochlorine monoxide rClO 1.596 1.767 0.171
SCl sulfur monochloride rSCl 1.975 2.239 0.264
CaCl calcium monochloride rClCa 2.437 2.701 0.264
BrO Bromine monoxide rOBr 1.718 1.852 0.134
BrO+ Bromine monoxide cation rOBr 1.635 1.736 0.101
PF+ phosphorus monofluoride cation rFP 1.500 1.601 0.100
SF Monosulfur monofluoride rSF 1.599 1.700 0.100
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.850 0.115
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.846 0.118
GaCl Gallium monochloride rClGa 2.202 2.318 0.117
FSN Thiazyl fluoride rNS 1.448 1.549 0.101
BH3PH3 borane phosphine rBP 1.937 2.094 0.157
S4 Sulfur tetramer rSS 2.155 2.371 0.216
S4 Sulfur tetramer rSS 1.898 2.105 0.207
BBr Boron monobromide rBBr 1.888 2.003 0.115
TiCl Titanium Monochloride rClTi 2.265 2.396 0.132
CaS Calcium sulfide rSCa 2.318 2.688 0.371
SSO Disulfur monoxide rSS 1.884 2.104 0.220
SSO Disulfur monoxide rSO 1.456 1.604 0.148
OPCl Phosphorus oxychloride rPCl 2.059 2.333 0.274
AlBr Aluminum monobromide rAlBr 2.295 2.430 0.136
S2 Sulfur diatomic rSS 1.889 2.100 0.211
S2+ sulfur diatomic cation rSS 1.825 2.013 0.188
S2N2 Disulfur dinitride rNS 1.642 1.788 0.146
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 5.144 1.253
AlI Aluminum monoiodide rAlI 2.537 2.717 0.180
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.642 0.237
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.731 0.128
Si2H2 disilyne rSiSi 2.215 2.347 0.132
HOSH hydrogen thioperoxide rSO 1.662 1.785 0.124
SFCl Sulfur chloride fluoride rSCl 1.994 2.280 0.286
CaC Calcium monocarbide rCCa 2.302 2.490 0.189
176 molecules.