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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/CEP-121G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.744 0.259
C2H6O2S Dimethyl sulfone rSO 1.431 1.695 0.264
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.908 0.110
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.167 0.141
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.911 0.130
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.900 0.110
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.881 0.101
C3H3NO Isoxazole rCH 1.075 1.447 0.372
C2H4O3 trioxolane124 rCN 1.303 2.257 0.954
SiC silicon monocarbide rCSi 1.722 1.843 0.121
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.938 0.135
C5H6 1,3-Cyclopentadiene rCC 1.340 3.331 1.991
C5H6 1,3-Cyclopentadiene rCC 1.460 1.073 -0.387
C5H6 1,3-Cyclopentadiene rCC 1.540 1.349 -0.191
C4H10O Methyl propyl ether rCC 1.530 1.088 -0.442
C4H10O Methyl propyl ether rCH 1.099 1.432 0.333
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.914 0.101
CH3OCl methyl hypochlorite rOCl 1.674 1.775 0.101
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.208 0.170
GaAs Gallium arsenide rGaAs 2.530 2.631 0.101
CaO Calcium monoxide rOCa 1.822 2.041 0.219
SiF2 Silicon difluoride rFSi 1.590 1.699 0.109
CFCl chlorofluoromethylene rCCl 1.714 1.819 0.105
HCCl Chloromethylene rCCl 1.696 1.817 0.120
SF6 Sulfur Hexafluoride rSF 1.561 1.699 0.138
SO2F2 Sulfuryl fluoride rOS 1.405 1.616 0.211
SO2F2 Sulfuryl fluoride rFS 1.530 1.693 0.163
C4H6 1-Methylcyclopropene rCH 1.085 4.208 3.123
C4H6 1-Methylcyclopropene rCH 1.087 3.452 2.365
C4H6 1-Methylcyclopropene rCC 1.476 2.274 0.798
C4H6 1-Methylcyclopropene rCH 1.087 1.811 0.724
C4H6 1-Methylcyclopropene rCH 1.098 1.765 0.667
C4H6 1-Methylcyclopropene rCH 1.098 1.753 0.655
C4H6 1-Methylcyclopropene rCH 1.070 1.535 0.465
C4H6 1-Methylcyclopropene rCC 1.515 1.082 -0.433
C4H6 1-Methylcyclopropene rCC 1.300 1.534 0.234
CH3SO2NH2 methanesulfonamide rCN 1.207 1.743 0.536
CCl carbon monochloride rCCl 1.649 1.797 0.148
CBr Carbon monobromide rCBr 1.821 1.947 0.126
SiH2Cl2 dichlorosilane rSiCl 2.033 2.172 0.139
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.211 0.173
SO2 Sulfur dioxide rSO 1.432 1.559 0.127
SO3 Sulfur trioxide rSO 1.418 1.585 0.168
AlCl3 Aluminum trichloride rAlCl 2.060 2.163 0.103
KCl Potassium Chloride rKCl 2.667 2.891 0.224
I2 Iodine diatomic rII 2.665 2.770 0.105
HClO4 perchloric acid rOCl 1.414 2.451 1.037
HClO4 perchloric acid rOCl 1.404 2.085 0.681
HClO4 perchloric acid rOCl 1.641 1.757 0.116
ClFO3 Perchloryl fluoride rClO 1.400 2.385 0.985
ClFO3 Perchloryl fluoride rFCl 1.598 1.704 0.106
PF5 Phosphorus pentafluoride rPF 1.534 1.644 0.110
H2SO4 Sulfuric acid rSO 1.422 1.648 0.226
H2SO4 Sulfuric acid rSO 1.574 1.707 0.133
NaI Sodium Iodide rNaI 2.711 2.818 0.107
KH Potassium hydride rKH 2.243 2.459 0.217
SOCl2 thionyl chloride rSO 1.443 1.614 0.171
SOCl2 thionyl chloride rSCl 2.076 2.208 0.132
PCl3 Phosphorus trichloride rPCl 2.043 2.201 0.158
Br2 Bromine diatomic rBrBr 2.281 2.392 0.111
KBr Potassium Bromide rKBr 2.821 3.074 0.253
CuCl Copper monochloride rCuCl 2.051 2.203 0.152
Cl2 Chlorine diatomic rClCl 1.988 2.145 0.157
Cl2+ chlorine diatomic cation rClCl 1.892 2.040 0.149
F2SO Thionyl Fluoride rOS 1.413 1.563 0.150
F2SO Thionyl Fluoride rFS 1.585 1.717 0.131
PF3 Phosphorus trifluoride rFP 1.561 1.683 0.122
SF4 Sulfur tetrafluoride rSF 1.545 1.684 0.139
SF4 Sulfur tetrafluoride rSF 1.646 1.773 0.127
AsCl3 Arsenous trichloride rClAs 2.166 2.276 0.111
BrF5 bromine pentafluoride rFBr 1.689 1.822 0.133
IBr Iodine monobromide rBrI 2.469 2.576 0.107
CaBr2 Calcium dibromide rCaBr 2.616 2.773 0.157
PBr3 Phosphorus tribromide rPBr 2.220 2.351 0.131
SiBr4 Silicon tetrabromide rSiBr 2.183 2.303 0.120
ClF3 Chlorine trifluoride rFCl 1.697 1.824 0.127
ClF3 Chlorine trifluoride rFCl 1.597 1.708 0.111
ICl Iodine monochloride rClI 2.321 2.443 0.122
SO2Cl2 Sulfuryl chloride rSO 1.443 1.649 0.206
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.177 0.101
GeCl Germanium monochloride rClGe 2.164 2.316 0.152
CaBr Calcium monobromide rCaBr 2.594 2.821 0.228
ClSSCl Disulfur dichloride rSS 1.931 2.169 0.238
ClSSCl Disulfur dichloride rSCl 2.057 2.191 0.134
SiHCl3 Trichlorosilane rSiCl 2.020 2.156 0.136
Cl3PO Phosphoryl chloride rPCl 1.989 2.157 0.168
Cl3PO Phosphoryl chloride rPO 1.455 1.570 0.115
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.148 0.129
PCl5 Phosphorus pentachloride rPCl 2.124 2.307 0.183
PCl5 Phosphorus pentachloride rPCl 2.020 2.190 0.170
OClO Chlorine dioxide rClO 1.470 1.709 0.240
GeCl2 Germanium dichloride rClGe 2.186 2.290 0.104
S8 Octasulfur rSS 2.059 2.207 0.148
N2O4 Dinitrogen tetroxide rNN 1.782 1.589 -0.193
N2O3 Dinitrogen trioxide rNN 1.864 1.593 -0.271
SCl2 Sulfur dichloride rSCl 2.013 2.176 0.164
SiF silicon monofluoride rSiF 1.604 1.728 0.124
SiF+ silicon monofluoride cation rFSi 1.527 1.638 0.112
LiK Lithium Potassium rLiK 3.270 3.524 0.254
NS Mononitrogen monosulfide rNS 1.497 1.599 0.102
VO Vanadium monoxide rVO 1.589 1.793 0.204
NaK Sodium Potassium rNaK 3.589 3.699 0.110
FO Oxygen monofluoride rFO 1.354 6.789 5.435
SiC2 Silicon dicarbide rCSi 1.836 1.938 0.102
PO2 Phosphorus dioxide rPO 1.467 1.582 0.115
Ne2 Neon diatomic rNeNe 3.100 3.273 0.173
P4 Phosphorus tetramer rPP 2.210 2.353 0.143
Cu2 Copper diatomic rCuCu 2.220 2.412 0.193
NCl nitrogen monochloride rNCl 1.611 3.771 2.160
AlS Aluminum sulfide rAlS 2.029 2.160 0.131
PS phosphorus sulfide rPS 1.900 2.196 0.296
CP Carbon monophosphide rCP 1.562 1.695 0.133
NaLi lithium sodium rLiNa 2.889 3.007 0.118
Ar2 Argon diatomic rArAr 3.758 4.930 1.172
Ar2+ Argon diatomic cation rArAr 2.320 2.590 0.270
S3 Sulfur trimer rSS 1.917 2.057 0.140
P2H4 Diphosphine rPP 2.219 2.325 0.106
H2S2 Disulfane rSS 2.056 2.214 0.158
SiH3Br bromosilane rSiBr 2.210 2.337 0.127
SiH3Cl chlorosilane rSiCl 2.051 2.196 0.146
F3PO Phosphoryl fluoride rFP 1.524 1.642 0.118
SiH3F monofluorosilane rSiF 1.595 1.702 0.107
SiCl2 Dichlorosilylene rSiCl 2.076 2.232 0.156
HSiBr monobromosilylene rSiBr 2.237 2.392 0.155
AlCl Aluminum monochloride rAlCl 2.130 2.305 0.175
ClF5 chlorinepentafluoride rFCl 1.650 1.782 0.132
FSSF Difluorodisulfane rSS 1.890 2.142 0.252
FSSF Difluorodisulfane rFS 1.635 1.735 0.100
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.651 0.242
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.695 0.156
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.731 0.135
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.222 0.192
SF5Cl sulfur chloropentafluoride rFS 1.576 1.717 0.141
SF2 sulfur difluoride rSF 1.587 1.712 0.124
SiH2F2 difluorosilane rSiF 1.576 1.676 0.100
SO Sulfur monoxide rSO 1.481 1.582 0.101
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.408 0.368
HSSSH trisulfane rHS 1.344 2.209 0.866
HSSSH trisulfane rSS 2.053 2.209 0.156
HSSSH trisulfane rSS 2.054 2.209 0.155
BrCl Bromine monochloride rClBr 2.136 2.266 0.130
PF2 Phosphorus difluoride rPF 1.579 1.707 0.128
HSiCl Chlorosilylene rSiCl 2.067 2.248 0.181
SiCl Clorosilylidyne rSiCl 2.061 2.253 0.192
NBr nitrogen monobromide rNBr 1.765 4.054 2.289
Li2 Lithium diatomic rLiLi 2.673 2.794 0.121
Be2 Beryllium diatomic rBeBe 2.460 6.931 4.471
PO Phosphorus monoxide rPO 1.476 1.711 0.235
CaH Calcium monohydride rCaH 2.003 2.161 0.159
AlO Aluminum monoxide rAlO 1.618 1.769 0.151
SeCl2 Selenium Dichloride rClSe 2.157 2.276 0.119
IO Iodine monoxide rIO 1.868 8.473 6.605
SiBr Silicon monobromide rSiBr 2.209 2.395 0.186
SiBr+ Silicon monobromide cation rSiBr 2.095 2.234 0.139
MgCl magnesium monochloride rMgCl 2.199 2.319 0.120
ClO Monochlorine monoxide rClO 1.596 8.376 6.780
SCl sulfur monochloride rSCl 1.975 2.195 0.219
CaCl calcium monochloride rClCa 2.437 2.644 0.207
BrO Bromine monoxide rOBr 1.718 8.018 6.300
BrO+ Bromine monoxide cation rOBr 1.635 2.013 0.378
PF phosphorus monofluoride rFP 1.593 1.732 0.139
PF+ phosphorus monofluoride cation rFP 1.500 1.637 0.137
SF Monosulfur monofluoride rSF 1.599 1.726 0.127
PCl phosphorus chloride rPCl 2.018 2.220 0.203
FSN Thiazyl fluoride rFS 1.643 1.765 0.122
FSN Thiazyl fluoride rNS 1.448 1.560 0.112
BH3PH3 borane phosphine rBP 1.937 2.169 0.232
S4 Sulfur tetramer rSS 1.898 2.080 0.182
BBr Boron monobromide rBBr 1.888 1.989 0.101
TiCl Titanium Monochloride rClTi 2.265 2.368 0.103
CaS Calcium sulfide rSCa 2.318 2.583 0.265
BCl boron monochloride rBCl 1.719 1.825 0.105
AlP Aluminum monophosphide rAlP 2.260 2.416 0.156
SSO Disulfur monoxide rSS 1.884 2.029 0.145
SSO Disulfur monoxide rSO 1.456 1.589 0.133
OPCl Phosphorus oxychloride rPCl 2.059 2.231 0.172
AlBr Aluminum monobromide rAlBr 2.295 2.463 0.168
S2 Sulfur diatomic rSS 1.889 2.012 0.123
AlN Aluminum nitride rNAl 1.786 1.917 0.131
S2N2 Disulfur dinitride rNS 1.642 1.743 0.102
Na2 Sodium diatomic rNaNa 3.079 3.204 0.125
K2 Potassium diatomic rKK 3.905 4.378 0.473
Mg2 Magnesium diatomic rMgMg 3.891 7.504 3.614
AlI Aluminum monoiodide rAlI 2.537 2.702 0.165
Al2 Aluminum diatomic rAlAl 2.701 2.844 0.143
ClS2 Sulfur chloride rSS 1.906 2.143 0.237
ClS2 Sulfur chloride rSCl 2.071 2.202 0.131
HOSH hydrogen thioperoxide rSO 1.662 1.767 0.106
SFCl Sulfur chloride fluoride rSCl 1.994 2.162 0.168
SFCl Sulfur chloride fluoride rFS 1.606 1.725 0.119
CaC Calcium monocarbide rCCa 2.302 2.471 0.169
191 molecules.