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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-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.001 -0.393
NH3NH3 Ammonia Dimer rCC 1.389 1.002 -0.387
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.757 0.272
C2H6O2S Dimethyl sulfone rSO 1.431 1.711 0.280
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.905 0.107
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.165 0.139
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.909 0.128
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.897 0.107
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.884 0.104
SiC silicon monocarbide rCSi 1.722 1.839 0.118
HCNO fulminic acid rNO 1.199 1.302 0.103
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.930 0.127
C5H6 1,3-Cyclopentadiene rCC 1.340 3.347 2.007
C5H6 1,3-Cyclopentadiene rCC 1.460 1.075 -0.385
C5H6 1,3-Cyclopentadiene rCC 1.540 1.361 -0.179
CH3OCl methyl hypochlorite rOCl 1.674 1.779 0.105
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.201 0.163
GaAs Gallium arsenide rGaAs 2.530 2.631 0.101
CaO Calcium monoxide rOCa 1.822 2.038 0.216
SiF2 Silicon difluoride rFSi 1.590 1.700 0.110
CFCl chlorofluoromethylene rCCl 1.714 1.817 0.103
SF6 Sulfur Hexafluoride rSF 1.561 1.704 0.143
SO2F2 Sulfuryl fluoride rOS 1.405 1.635 0.230
SO2F2 Sulfuryl fluoride rFS 1.530 1.698 0.168
CH3SO2NH2 methanesulfonamide rCN 1.207 1.740 0.533
CCl carbon monochloride rCCl 1.649 1.797 0.148
CBr Carbon monobromide rCBr 1.821 1.945 0.124
SiH2Cl2 dichlorosilane rSiCl 2.033 2.172 0.139
SO2 Sulfur dioxide rSO 1.432 1.565 0.133
SO3 Sulfur trioxide rSO 1.418 1.594 0.177
KCl Potassium Chloride rKCl 2.667 2.885 0.219
LiCl lithium chloride rLiCl 2.021 2.163 0.143
LiBr Lithium Bromide rLiBr 2.170 2.278 0.108
I2 Iodine diatomic rII 2.665 2.770 0.105
HClO4 perchloric acid rOCl 1.414 2.473 1.059
HClO4 perchloric acid rOCl 1.404 2.112 0.708
HClO4 perchloric acid rOCl 1.641 1.760 0.119
ClFO3 Perchloryl fluoride rClO 1.400 2.423 1.023
ClFO3 Perchloryl fluoride rFCl 1.598 1.708 0.110
NaCl Sodium Chloride rNaCl 2.361 2.508 0.148
NaBr Sodium Bromide rNaBr 2.502 2.644 0.142
PF5 Phosphorus pentafluoride rPF 1.534 1.648 0.114
H2SO4 Sulfuric acid rSO 1.422 1.668 0.246
H2SO4 Sulfuric acid rSO 1.574 1.711 0.137
KH Potassium hydride rKH 2.243 2.346 0.104
SOCl2 thionyl chloride rSO 1.443 1.626 0.183
SOCl2 thionyl chloride rSCl 2.076 2.201 0.125
PCl3 Phosphorus trichloride rPCl 2.043 2.198 0.155
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 0.151
Cl2 Chlorine diatomic rClCl 1.988 2.142 0.154
Cl2+ chlorine diatomic cation rClCl 1.892 2.035 0.144
F2SO Thionyl Fluoride rOS 1.413 1.573 0.160
F2SO Thionyl Fluoride rFS 1.585 1.721 0.135
PF3 Phosphorus trifluoride rFP 1.561 1.684 0.123
SF4 Sulfur tetrafluoride rSF 1.545 1.689 0.144
SF4 Sulfur tetrafluoride rSF 1.646 1.777 0.131
AsCl3 Arsenous trichloride rClAs 2.166 2.273 0.107
LiF lithium fluoride rLiF 1.564 1.709 0.145
BrF5 bromine pentafluoride rFBr 1.689 1.828 0.139
IBr Iodine monobromide rBrI 2.469 2.576 0.107
PBr3 Phosphorus tribromide rPBr 2.220 2.349 0.129
SiBr4 Silicon tetrabromide rSiBr 2.183 2.304 0.121
ClF3 Chlorine trifluoride rFCl 1.697 1.827 0.131
ClF3 Chlorine trifluoride rFCl 1.597 1.715 0.118
ICl Iodine monochloride rClI 2.321 2.442 0.121
SO2Cl2 Sulfuryl chloride rSO 1.443 1.667 0.224
GeCl Germanium monochloride rClGe 2.164 2.309 0.146
CaBr Calcium monobromide rCaBr 2.594 2.821 0.228
S2Cl2 Disulfur dichloride rSS 1.931 2.166 0.235
S2Cl2 Disulfur dichloride rSCl 2.057 2.188 0.131
SiHCl3 Trichlorosilane rSiCl 2.020 2.155 0.135
Cl3PO Phosphoryl chloride rPCl 1.989 2.158 0.169
Cl3PO Phosphoryl chloride rPO 1.455 1.576 0.121
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.147 0.128
PCl5 Phosphorus pentachloride rPCl 2.124 2.307 0.183
PCl5 Phosphorus pentachloride rPCl 2.020 2.196 0.176
OClO Chlorine dioxide rClO 1.470 1.718 0.248
S8 Octasulfur rSS 2.059 2.205 0.146
N2O4 Dinitrogen tetroxide rNN 1.782 1.584 -0.198
N2O3 Dinitrogen trioxide rNN 1.864 1.587 -0.277
SCl2 Sulfur dichloride rSCl 2.013 2.173 0.160
SiF silicon monofluoride rSiF 1.604 1.734 0.130
SiF+ silicon monofluoride cation rFSi 1.527 1.642 0.116
LiK Lithium Potassium rLiK 3.270 3.548 0.278
NS Mononitrogen monosulfide rNS 1.497 1.601 0.104
VO Vanadium monoxide rVO 1.589 1.792 0.202
NaK Sodium Potassium rNaK 3.589 3.743 0.154
FO Oxygen monofluoride rFO 1.354 6.792 5.438
LiO lithium oxide rLiO 1.688 1.836 0.148
PO2 Phosphorus dioxide rPO 1.467 1.587 0.121
Ne2 Neon dimer rNeNe 3.100 3.309 0.209
P4 Phosphorus tetramer rPP 2.210 2.348 0.138
Cu2 Copper dimer rCuCu 2.220 2.412 0.193
NCl nitrogen monochloride rNCl 1.611 3.702 2.091
AlS Aluminum sulfide rAlS 2.029 2.158 0.129
PS phosphorus sulfide rPS 1.900 2.198 0.298
CP Carbon monophosphide rCP 1.562 1.696 0.134
NaLi lithium sodium rLiNa 2.889 3.071 0.182
LiS Lithium monosulfide rLiS 2.150 2.260 0.111
Ar2 Argon dimer rArAr 3.758 5.083 1.325
BH3CO Borane carbonyl rBC 1.534 1.644 0.110
P2H4 H2PPH2 rPP 2.219 2.321 0.102
H2S2 Disulfane rSS 2.056 2.212 0.155
SiH3Br bromosilane rSiBr 2.210 2.341 0.131
SiH3Cl chlorosilane rSiCl 2.051 2.196 0.145
F3PO Phosphoryl fluoride rFP 1.524 1.643 0.119
F3PO Phosphoryl fluoride rPO 1.436 1.538 0.102
SiH3F monofluorosilane rSiF 1.595 1.706 0.111
SiCl2 Dichlorosilylene rSiCl 2.076 2.225 0.149
AlCl Aluminum monochloride rAlCl 2.130 2.298 0.167
AlF Aluminum monofluoride rAlF 1.654 1.755 0.100
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.680 0.271
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.700 0.161
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.738 0.142
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.218 0.188
SF5Cl sulfur chloropentafluoride rFS 1.576 1.724 0.148
SF2 sulfur difluoride rSF 1.587 1.714 0.126
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.408 0.368
BrCl Bromine monochloride rClBr 2.136 2.264 0.128
SiCl Clorosilylidyne rSiCl 2.061 2.248 0.186
NBr nitrogen monobromide rNBr 1.765 3.842 2.077
Li2 Lithium diatomic rLiLi 2.673 2.962 0.289
Be2 Beryllium diatomic rBeBe 2.460 6.931 4.471
B2 Boron diatomic rBB 1.590 1.707 0.117
PO Phosphorus monoxide rPO 1.476 1.712 0.236
CaH Calcium monohydride rCaH 2.003 2.130 0.128
AlO Aluminum monoxide rAlO 1.618 1.780 0.162
SiBr Silicon monobromide rSiBr 2.209 2.393 0.184
MgCl magnesium monochloride rMgCl 2.199 2.325 0.125
SCl sulfur monochloride rSCl 1.975 2.196 0.221
CaCl calcium monochloride rClCa 2.437 2.639 0.202
BrO Bromine monoxide rOBr 1.718 8.535 6.818
PF phosphorus monofluoride rFP 1.593 1.735 0.142
PF+ phosphorus monofluoride cation rFP 1.500 1.639 0.139
SF Monosulfur monofluoride rSF 1.599 1.729 0.130
PCl phosphorus chloride rPCl 2.018 2.219 0.201
FSN Thiazyl fluoride rFS 1.643 1.767 0.124
FSN Thiazyl fluoride rNS 1.448 1.569 0.121
BBr Boron monobromide rBBr 1.888 1.989 0.101
TiCl Titanium Monochloride rClTi 2.265 2.365 0.100
CaS Calcium sulfide rSCa 2.318 2.580 0.262
BCl boron monochloride rBCl 1.719 1.823 0.103
AlP Aluminum monophosphide rAlP 2.260 2.420 0.160
SSO Disulfur monoxide rSS 1.884 2.032 0.148
SSO Disulfur monoxide rSO 1.456 1.593 0.137
OPCl Phosphorus oxychloride rPCl 2.059 2.225 0.167
S2 Sulfur diatomic rSS 1.889 2.014 0.124
AlN Aluminum nitride rNAl 1.786 1.921 0.134
S2N2 Disulfur dinitride rNS 1.642 1.745 0.103
Na2 Sodium diatomic rNaNa 3.079 3.404 0.325
K2 Potassium dimer rKK 3.905 4.378 0.473
Mg2 Magnesium diatomic rMgMg 3.891 4.601 0.711
ClOF3 Chlorine trifluoride oxide rOCl 1.405 3.807 2.402
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.827 0.114
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.715 0.112
Al2 Aluminum diatomic rAlAl 2.701 2.841 0.140
ClS2 Sulfur chloride rSS 1.906 2.141 0.235
ClS2 Sulfur chloride rSCl 2.071 2.199 0.128
CaC Calcium monocarbide rCCa 2.302 2.457 0.156
NaS Sodium sulfide rNaS 2.489 2.629 0.140
162 molecules.