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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/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H6O2S Dimethyl sulfone rSO 1.431 1.672 0.241
C2H6O2S Dimethyl sulfone rCS 1.777 1.892 0.115
CH3Cl Methyl chloride rCCl 1.785 1.897 0.112
CH2BrCl Methane, bromochloro- rCCl 1.755 1.874 0.119
CH3CH2SH ethanethiol rCS 1.820 1.924 0.104
CH2Cl2 Methylene chloride rCCl 1.767 1.870 0.103
CH3SCH3 Dimethyl sulfide rCS 1.802 1.903 0.101
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.932 0.134
CHF2Cl difluorochloromethane rCCl 1.747 1.855 0.108
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.866 0.101
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.192 0.166
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.893 0.117
ClCOClCO Oxalyl chloride rCCl 1.744 1.858 0.114
C6H4Cl2 1,4-dichlorobenzene rCCl 1.729 1.841 0.112
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.897 0.115
C6H5Cl chlorobenzene rCCl 1.725 1.846 0.121
CH2CClCHCH2 1,3-Butadiene, 2-chloro- rCCl 1.742 1.859 0.117
CH2O2 Dioxirane rOO 1.516 1.648 0.133
C3H3NO Isoxazole rCH 1.075 1.451 0.376
C2H2N2O Furazan rNO 1.373 1.476 0.103
C2H4O3 trioxolane124 rCN 1.303 2.309 1.006
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.848 0.113
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.534 0.113
C2H4S Thiirane rCS 1.815 1.950 0.135
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.916 0.120
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.911 0.115
C6H4Cl2 1,3-dichlorobenzene rCCl 1.736 1.840 0.105
C4H10O Methyl propyl ether rCC 1.530 1.104 -0.426
C4H10O Methyl propyl ether rCH 1.099 1.464 0.365
CH2ClCHCHCH3 2-Butene, 1-chloro- rCCl 1.807 1.909 0.102
HCCCl Chloroacetylene rCCl 1.637 1.748 0.111
CH2FCl fluorochloromethane rCCl 1.762 1.877 0.115
CH3OCl methyl hypochlorite rOCl 1.674 1.876 0.202
CHFClBr fluorochlorobromomethane rCCl 1.745 1.859 0.114
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.906 0.107
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.283 0.245
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.911 0.101
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.918 0.139
CH2ClCCCl 1,3-dichloropropyne rCCl 1.638 1.747 0.109
GaAs Gallium arsenide rGaAs 2.530 2.631 0.101
CaO Calcium monoxide rOCa 1.822 2.143 0.321
SiF2 Silicon difluoride rFSi 1.590 1.705 0.115
CCl2 dichloromethylene rCCl 1.711 1.889 0.177
CFCl chlorofluoromethylene rCCl 1.714 1.914 0.200
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.929 0.113
HCCl Chloromethylene rCCl 1.696 1.872 0.176
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.816 0.112
SF6 Sulfur Hexafluoride rSF 1.561 1.732 0.171
ClNO Nitrosyl chloride rNCl 1.975 2.101 0.126
SO2F2 Sulfuryl fluoride rFS 1.530 1.746 0.216
SO2F2 Sulfuryl fluoride rOS 1.405 1.621 0.216
C4H6 1-Methylcyclopropene rCH 1.085 4.250 3.165
C4H6 1-Methylcyclopropene rCH 1.087 3.485 2.398
C4H6 1-Methylcyclopropene rCC 1.476 2.298 0.822
C4H6 1-Methylcyclopropene rCH 1.087 1.837 0.750
C4H6 1-Methylcyclopropene rCH 1.098 1.790 0.692
C4H6 1-Methylcyclopropene rCH 1.098 1.781 0.683
C4H6 1-Methylcyclopropene rCH 1.070 1.547 0.477
C4H6 1-Methylcyclopropene rCC 1.515 1.096 -0.419
C4H6 1-Methylcyclopropene rCC 1.300 1.550 0.250
CH3SO2NH2 methanesulfonamide rCN 1.207 1.826 0.619
HO2 Hydroperoxy radical rOO 1.331 1.466 0.135
NHCl2 dichloroamine rNCl 1.760 1.924 0.164
CBr Carbon monobromide rCBr 1.821 1.990 0.169
SiH2Cl2 dichlorosilane rSiCl 2.033 2.202 0.169
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.294 0.256
CH2Cl chloromethyl radical rCCl 1.691 1.809 0.118
SeO2 Selenium dioxide rSeO 1.607 1.724 0.117
SO2 Sulfur dioxide rSO 1.432 1.644 0.212
SO3 Sulfur trioxide rSO 1.418 1.645 0.227
KCl Potassium Chloride rKCl 2.667 2.865 0.198
LiCl lithium chloride rLiCl 2.021 2.134 0.113
C2Cl2 dichloroacetylene rCCl 1.612 1.745 0.133
KH Potassium hydride rKH 2.243 2.410 0.167
Br2 Bromine diatomic rBrBr 2.281 2.513 0.232
KBr Potassium Bromide rKBr 2.821 2.982 0.161
CuCl Copper monochloride rCuCl 2.051 2.327 0.276
F2+ flourine diatomic cation rFF 1.322 1.444 0.122
F2 Fluorine diatomic rFF 1.412 1.523 0.111
Cl2+ chlorine diatomic cation rClCl 1.892 2.177 0.285
Cl2 Chlorine diatomic rClCl 1.988 2.261 0.273
HNO2 Nitrous acid rNO 1.442 1.544 0.102
F2SO Thionyl Fluoride rOS 1.413 1.615 0.202
F2SO Thionyl Fluoride rFS 1.585 1.773 0.188
NF3 Nitrogen trifluoride rNF 1.365 1.468 0.104
SF4 Sulfur tetrafluoride rSF 1.545 1.732 0.187
SF4 Sulfur tetrafluoride rSF 1.646 1.787 0.141
AsCl3 Arsenous trichloride rClAs 2.166 2.328 0.163
BrF3 Bromine trifluoride rFBr 1.721 1.864 0.143
BrF3 Bromine trifluoride rFBr 1.810 1.926 0.116
KF Potassium Fluoride rKF 2.171 2.279 0.108
BrF5 bromine pentafluoride rFBr 1.689 1.865 0.176
BrF5 bromine pentafluoride rFBr 1.774 1.898 0.124
CaBr2 Calcium dibromide rCaBr 2.616 2.788 0.172
PBr3 Phosphorus tribromide rPBr 2.220 2.402 0.181
SiBr4 Silicon tetrabromide rSiBr 2.183 2.289 0.106
ClF Chlorine monofluoride rFCl 1.628 1.797 0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.810 0.213
ClF3 Chlorine trifluoride rFCl 1.697 1.902 0.206
HOCl hypochlorous acid rClO 1.697 1.872 0.175
GeCl Germanium monochloride rClGe 2.164 2.325 0.161
CaBr Calcium monobromide rCaBr 2.594 2.842 0.249
ClSSCl Disulfur dichloride rSS 1.931 2.209 0.278
ClSSCl Disulfur dichloride rSCl 2.057 2.304 0.247
NCl3 nitrogen trichloride rNCl 1.754 1.947 0.194
OClO Chlorine dioxide rClO 1.470 1.719 0.249
GeCl2 Germanium dichloride rClGe 2.186 2.315 0.129
SiO Silicon monoxide rSiO 1.510 1.621 0.112
S8 Octasulfur rSS 2.059 2.290 0.231
SCl2 Sulfur dichloride rSCl 2.013 2.272 0.259
SiF+ silicon monofluoride cation rFSi 1.527 1.659 0.132
SiF silicon monofluoride rSiF 1.604 1.724 0.120
GeS Germanium monosulfide rSGe 2.012 2.123 0.111
LiK Lithium Potassium rLiK 3.270 3.481 0.211
NS Mononitrogen monosulfide rNS 1.497 1.647 0.150
NS+ nitrogen sulfide cation rNS 1.440 1.544 0.104
NSe Nitrogen monoselenide rNSe 1.652 1.784 0.132
FO Oxygen monofluoride rFO 1.354 1.478 0.124
GaP Gallium monophosphide rPGa 2.450 2.341 -0.109
SiC2 Silicon dicarbide rCSi 1.836 1.939 0.103
SiP Silicon monophosphide rSiP 2.078 2.225 0.148
PO2 Phosphorus dioxide rPO 1.467 1.644 0.177
CaOH Calcium monohydroxide rOCa 1.976 2.105 0.129
P2 Phosphorus diatomic rPP 1.893 2.019 0.126
Se2 Selenium diatomic rSeSe 2.166 2.310 0.144
As4 Arsenic tetramer rAsAs 2.435 2.618 0.183
NCl nitrogen monochloride rNCl 1.611 1.858 0.247
SiSe Silicon Monoselenide rSiSe 2.058 2.162 0.104
PS phosphorus sulfide rPS 1.900 2.091 0.191
ClOOCl Dichlorine dioxide rOCl 1.704 1.924 0.219
LiS Lithium monosulfide rLiS 2.150 2.268 0.118
SiS silicon monosulfide rSiS 1.929 2.074 0.144
Ar2 Argon diatomic rArAr 3.758 4.426 0.668
Ar2+ Argon diatomic cation rArAr 2.320 2.624 0.304
S3 Sulfur trimer rSS 1.917 2.150 0.233
Si2 Silicon diatomic rSiSi 2.246 2.394 0.148
SeO Selenium monoxide rSeO 1.639 1.774 0.135
H2S2 Disulfane rSS 2.056 2.305 0.249
SiHF3 trifluorosilane rSiF 1.563 1.671 0.108
SiH3Br bromosilane rSiBr 2.210 2.337 0.127
SiH3Cl chlorosilane rSiCl 2.051 2.224 0.174
CuF Copper monofluoride rCuF 1.745 1.899 0.154
HOBr Hypobromous acid rBrO 1.834 1.968 0.134
SiH3F monofluorosilane rSiF 1.595 1.711 0.117
HSiBr monobromosilylene rSiBr 2.237 2.391 0.154
AlCl Aluminum monochloride rAlCl 2.130 2.317 0.187
FSSF Difluorodisulfane rSS 1.890 2.197 0.307
FSSF Difluorodisulfane rFS 1.635 1.779 0.144
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.617 0.208
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.744 0.205
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.763 0.167
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.336 0.306
SF5Cl sulfur chloropentafluoride rFS 1.576 1.746 0.170
SF2 sulfur difluoride rSF 1.587 1.750 0.163
SiH2F2 difluorosilane rSiF 1.576 1.691 0.115
CaF Calcium monofluoride rFCa 1.967 2.117 0.150
SO Sulfur monoxide rSO 1.481 1.680 0.198
SO Sulfur monoxide rOS 1.500 1.680 0.180
SO+ sulfur monoxide cation rOS 1.424 1.594 0.170
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.432 0.392
HSSSH trisulfane rHS 1.344 2.296 0.953
HSSSH trisulfane rSS 2.053 2.296 0.243
HSSSH trisulfane rSS 2.054 2.296 0.243
BrCl Bromine monochloride rClBr 2.136 2.385 0.249
BrF Bromine monofluoride rFBr 1.759 1.882 0.123
PF2 Phosphorus difluoride rPF 1.579 1.720 0.141
HSiCl Chlorosilylene rSiCl 2.067 2.273 0.206
SiCl Clorosilylidyne rSiCl 2.061 2.270 0.209
CrH Chromium hydride rHCr 1.655 1.824 0.169
NBr nitrogen monobromide rNBr 1.765 1.989 0.224
NH2SH Thiohydroxylamine rNS 1.719 1.837 0.118
Be2 Beryllium diatomic rBeBe 2.460 4.756 2.296
PO- phosphorus monoxide anion rOP 1.540 1.703 0.163
PO Phosphorus monoxide rPO 1.476 1.630 0.154
CaH Calcium monohydride rCaH 2.003 2.213 0.210
SeCl2 Selenium Dichloride rClSe 2.157 2.369 0.212
H2O3 Hydrogen trioxide rOO 1.428 1.538 0.110
SiBr Silicon monobromide rSiBr 2.209 2.387 0.178
SiBr+ Silicon monobromide cation rSiBr 2.095 2.262 0.166
SiF3 Silicon trifluoride radical rFSi 1.565 1.684 0.119
ClO Monochlorine monoxide rClO 1.596 1.811 0.215
SCl sulfur monochloride rSCl 1.975 2.253 0.278
CaCl calcium monochloride rClCa 2.437 2.715 0.279
BrO+ Bromine monoxide cation rOBr 1.635 1.892 0.257
BrO Bromine monoxide rOBr 1.718 1.912 0.195
PF+ phosphorus monofluoride cation rFP 1.500 1.673 0.173
SF Monosulfur monofluoride rSF 1.599 1.763 0.163
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.846 0.111
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.842 0.114
GaCl Gallium monochloride rClGa 2.202 2.332 0.130
FSN Thiazyl fluoride rFS 1.643 1.849 0.206
FSN Thiazyl fluoride rNS 1.448 1.610 0.162
BH3PH3 borane phosphine rBP 1.937 2.083 0.146
S4 Sulfur tetramer rSS 2.155 2.479 0.324
S4 Sulfur tetramer rSS 1.898 2.131 0.233
TiCl Titanium Monochloride rClTi 2.265 2.391 0.126
CaS Calcium sulfide rSCa 2.318 2.721 0.404
OPCl Phosphorus oxychloride rPCl 2.059 2.311 0.253
OPCl Phosphorus oxychloride rPO 1.462 1.601 0.139
AlBr Aluminum monobromide rAlBr 2.295 2.434 0.140
S2 Sulfur diatomic rSS 1.889 2.091 0.202
S2+ sulfur diatomic cation rSS 1.825 2.025 0.200
AlN Aluminum nitride rNAl 1.786 1.899 0.113
S2N2 Disulfur dinitride rNS 1.642 1.841 0.199
Na2 Sodium diatomic rNaNa 3.079 3.190 0.111
K2 Potassium diatomic rKK 3.905 4.225 0.320
Mg2 Magnesium diatomic rMgMg 3.891 5.861 1.970
Si2H2 disilyne rSiSi 2.215 2.366 0.151
HOSH hydrogen thioperoxide rSO 1.662 1.834 0.173
SFCl Sulfur chloride fluoride rSCl 1.994 2.263 0.269
SFCl Sulfur chloride fluoride rFS 1.606 1.761 0.155
CaC Calcium monocarbide rCCa 2.302 2.507 0.206
NaS Sodium sulfide rNaS 2.489 2.591 0.102
213 molecules.