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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 MP2/CEP-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
CCl4 Carbon tetrachloride rCCl 1.767 1.869 0.102
CHCl3 Chloroform rCCl 1.762 1.865 0.103
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.712 0.227
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.910 0.111
C2H6O2S Dimethyl sulfone rSO 1.431 1.661 0.230
C2H6O2S Dimethyl sulfone rCS 1.777 1.907 0.130
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.881 0.114
CH3Cl Methyl chloride rCCl 1.785 1.889 0.104
CH2BrCl Methane, bromochloro- rCCl 1.755 1.874 0.119
CH3CH2Cl Ethyl chloride rCCl 1.789 1.904 0.115
CH2CHCl Ethene, chloro- rCCl 1.726 1.839 0.113
CH3CH2SH ethanethiol rCS 1.820 1.923 0.103
CH3SCH3 Dimethyl sulfide rCS 1.802 1.906 0.104
C2H4O Ethylene oxide rCO 1.425 1.542 0.116
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.917 0.119
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.886 0.120
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.827 0.117
CH3COCl Acetyl Chloride rCCl 1.798 1.928 0.130
CCl2O Phosgene rCCl 1.737 1.854 0.117
C3H6O Propylene oxide rCO 1.436 1.548 0.112
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.874 0.109
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.200 0.174
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.919 0.138
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.901 0.108
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.887 0.111
CHClCCl2 Trichloroethylene rCCl 1.720 1.827 0.107
CHClCCl2 Trichloroethylene rCCl 1.714 1.818 0.104
CHClCCl2 Trichloroethylene rCCl 1.712 1.813 0.101
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.808 0.102
ClCOClCO Oxalyl chloride rCCl 1.744 1.860 0.116
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.921 0.131
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.547 0.105
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.902 0.104
CHCCH2CH3 1-Butyne rCC 1.457 1.576 0.119
C3H7SH 1-Propanethiol rCS 1.820 1.923 0.103
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.899 0.109
CH3CHNOH Acetaldoxime rNO 1.408 1.509 0.101
C6H5Cl chlorobenzene rCCl 1.725 1.845 0.120
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.904 0.124
C4H4S Thiophene rCS 1.714 1.824 0.110
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.821 0.104
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.831 0.113
CH2O2 Dioxirane rOO 1.516 1.641 0.126
CH2O2 Dioxirane rCO 1.388 1.489 0.101
C3H6S Thietane rCS 1.847 1.957 0.110
C3H6S3 1,3,5-Trithiane rCS 1.801 1.910 0.109
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.527 0.106
C2H4S Thiirane rCS 1.815 1.953 0.138
ClCN chlorocyanogen rCCl 1.629 1.740 0.111
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.931 0.128
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.903 0.107
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.925 0.106
CH3CH(CH3)ONO Isopropyl nitrite rNO 1.170 1.274 0.104
C5H6 1,3-Cyclopentadiene rCC 1.340 3.422 2.082
C5H6 1,3-Cyclopentadiene rCC 1.460 1.098 -0.362
C5H6 1,3-Cyclopentadiene rCC 1.540 1.403 -0.137
CH3COF Acetyl fluoride rCF 1.348 1.479 0.131
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.928 0.115
HCCCl Chloroacetylene rCCl 1.637 1.747 0.110
CH2FCl fluorochloromethane rCCl 1.762 1.864 0.102
CH3OCl methyl hypochlorite rOCl 1.674 1.863 0.189
CH3OCl methyl hypochlorite rCO 1.389 1.503 0.114
CHFClBr fluorochlorobromomethane rCCl 1.745 1.857 0.112
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.902 0.103
C5H6S Thiophene, 3-methyl- rCS 1.714 1.825 0.111
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.913 0.109
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.907 0.103
CH3ONO Methyl nitrite rNO 1.182 1.286 0.104
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.260 0.222
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.914 0.104
C2F2 difluoroacetylene rCC 1.187 1.301 0.115
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.904 0.110
CaO Calcium monoxide rOCa 1.822 1.969 0.147
SiF2 Silicon difluoride rFSi 1.590 1.743 0.153
HFCO formyl fluoride rCF 1.338 1.452 0.114
CCl2 dichloromethylene rCCl 1.711 1.865 0.153
C5H10S 2H-Thiopyran, tetrahydro- rCS 1.811 1.919 0.108
CFCl chlorofluoromethylene rCCl 1.714 1.867 0.153
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.932 0.116
FCO Carbonyl fluoride rCF 1.326 1.461 0.135
CF2 Difluoromethylene rCF 1.297 1.399 0.102
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.812 0.108
SF6 Sulfur Hexafluoride rSF 1.561 1.793 0.233
ClNO Nitrosyl chloride rNCl 1.975 2.183 0.208
SO2F2 Sulfuryl fluoride rFS 1.530 1.851 0.321
SO2F2 Sulfuryl fluoride rOS 1.405 1.576 0.171
CS carbon monosulfide rCS 1.535 1.642 0.107
C4H6 1-Methylcyclopropene rCC 1.476 1.578 0.102
HNCS Isothiocyanic acid rCN 1.207 1.662 0.455
HNCS Isothiocyanic acid rCS 1.567 1.237 -0.329
CH3SO2NH2 methanesulfonamide rCN 1.207 1.836 0.629
CF Fluoromethylidyne rCF 1.276 1.385 0.109
CCl carbon monochloride rCCl 1.649 1.816 0.167
CBr Carbon monobromide rCBr 1.821 1.953 0.132
SiH2Cl2 dichlorosilane rSiCl 2.033 2.202 0.169
SeO2 Selenium dioxide rSeO 1.607 1.734 0.127
SO2 Sulfur dioxide rSO 1.432 1.648 0.216
SO3 Sulfur trioxide rSO 1.418 1.629 0.211
AlCl3 Aluminum trichloride rAlCl 2.060 2.186 0.126
KCl Potassium Chloride rKCl 2.667 2.896 0.229
LiCl lithium chloride rLiCl 2.021 2.175 0.154
LiBr Lithium Bromide rLiBr 2.170 2.295 0.125
I2 Iodine diatomic rII 2.665 2.836 0.170
C2Cl2 dichloroacetylene rCCl 1.612 1.747 0.135
HClO4 perchloric acid rOCl 1.641 1.988 0.347
HClO4 perchloric acid rOCl 1.404 1.683 0.279
HClO4 perchloric acid rOCl 1.414 1.663 0.249
NaCl Sodium Chloride rNaCl 2.361 2.517 0.157
NaBr Sodium Bromide rNaBr 2.502 2.660 0.158
PF5 Phosphorus pentafluoride rPF 1.534 1.714 0.180
PF5 Phosphorus pentafluoride rFP 1.577 1.729 0.152
H2SO4 Sulfuric acid rSO 1.574 1.856 0.282
H2SO4 Sulfuric acid rSO 1.422 1.598 0.176
KH Potassium hydride rKH 2.243 2.365 0.123
SOCl2 thionyl chloride rSCl 2.076 2.456 0.380
SOCl2 thionyl chloride rSO 1.443 1.567 0.124
PCl3 Phosphorus trichloride rPCl 2.043 2.259 0.216
Br2 Bromine diatomic rBrBr 2.281 2.464 0.183
KBr Potassium Bromide rKBr 2.821 3.091 0.270
O2 Oxygen diatomic rOO 1.208 1.351 0.144
O2- oxygen diatomic anion rOO 1.350 1.481 0.131
Cl2+ chlorine diatomic cation rClCl 1.892 2.182 0.291
Cl2 Chlorine diatomic rClCl 1.988 2.215 0.227
F2O Difluorine monoxide rFO 1.405 1.513 0.108
F2SO Thionyl Fluoride rFS 1.585 1.875 0.290
F2SO Thionyl Fluoride rOS 1.413 1.550 0.138
NF3 Nitrogen trifluoride rNF 1.365 1.482 0.118
PF3 Phosphorus trifluoride rFP 1.561 1.743 0.182
SF4 Sulfur tetrafluoride rSF 1.545 1.774 0.229
SF4 Sulfur tetrafluoride rSF 1.646 1.848 0.202
SiF4 Silicon tetrafluoride rSiF 1.554 1.672 0.118
AsCl3 Arsenous trichloride rClAs 2.166 2.327 0.161
MgCl2 Magnesium dichloride rMgCl 2.180 2.283 0.103
BrF3 Bromine trifluoride rFBr 1.721 1.895 0.174
BrF3 Bromine trifluoride rFBr 1.810 1.970 0.160
LiF lithium fluoride rLiF 1.564 1.726 0.162
FNO Nitrosyl fluoride rNF 1.512 1.684 0.172
FNO3 Fluorine nitrate rNO 1.507 1.780 0.273
FNO3 Fluorine nitrate rFO 1.409 1.524 0.115
BrF5 bromine pentafluoride rFBr 1.689 1.922 0.233
BrF5 bromine pentafluoride rFBr 1.774 1.963 0.189
IBr Iodine monobromide rBrI 2.469 2.644 0.175
PBr3 Phosphorus tribromide rPBr 2.220 2.416 0.196
SiBr4 Silicon tetrabromide rSiBr 2.183 2.342 0.159
ClF3 Chlorine trifluoride rFCl 1.697 1.985 0.288
ClF3 Chlorine trifluoride rFCl 1.597 1.795 0.198
HOCl hypochlorous acid rClO 1.691 1.856 0.166
ICl Iodine monochloride rClI 2.321 2.506 0.185
Cl2O Dichlorine monoxide rClO 1.696 1.889 0.193
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.441 0.365
SO2Cl2 Sulfuryl chloride rSO 1.443 1.587 0.144
GeCl Germanium monochloride rClGe 2.164 2.326 0.162
FNO2 Nitryl fluoride rNF 1.467 1.657 0.190
CaBr Calcium monobromide rCaBr 2.594 2.844 0.251
N2O Nitrous oxide rNN 1.128 1.257 0.129
S2Cl2 Disulfur dichloride rSS 1.931 2.199 0.268
S2Cl2 Disulfur dichloride rSCl 2.057 2.273 0.216
SiHCl3 Trichlorosilane rSiCl 2.020 2.189 0.169
Cl3PO Phosphoryl chloride rPCl 1.989 2.245 0.256
Cl3PO Phosphoryl chloride rPO 1.455 1.577 0.122
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.185 0.166
PCl5 Phosphorus pentachloride rPCl 2.020 2.261 0.241
PCl5 Phosphorus pentachloride rPCl 2.124 2.354 0.230
OClO Chlorine dioxide rClO 1.470 1.721 0.251
GeCl2 Germanium dichloride rClGe 2.186 2.314 0.128
SiO Silicon monoxide rSiO 1.510 1.630 0.120
NO+ nitric oxide cation rNO 1.066 1.186 0.120
S8 Octasulfur rSS 2.059 2.274 0.215
N2O4 Dinitrogen tetroxide rNN 1.782 1.996 0.214
N2O3 Dinitrogen trioxide rNN 1.864 2.275 0.411
N2O3 Dinitrogen trioxide rNO 1.142 1.268 0.126
SCl2 Sulfur dichloride rSCl 2.013 2.243 0.230
SiF+ silicon monofluoride cation rFSi 1.527 1.685 0.158
BC boron monocarbide rBC 1.491 1.611 0.120
LiK Lithium Potassium rLiK 3.270 3.555 0.285
NS+ nitrogen sulfide cation rNS 1.440 1.648 0.208
NaK Sodium Potassium rNaK 3.589 3.780 0.191
FO Oxygen monofluoride rFO 1.354 1.520 0.166
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
SiP Silicon monophosphide rSiP 2.078 2.244 0.167
LiO lithium oxide rLiO 1.688 1.854 0.166
PO2 Phosphorus dioxide rPO 1.467 1.609 0.143
Ne2 Neon dimer rNeNe 3.100 3.221 0.121
P2 Phosphorus diatomic rPP 1.893 2.103 0.210
P4 Phosphorus tetramer rPP 2.210 2.467 0.257
Se2 Selenium diatomic rSeSe 2.166 2.351 0.185
As4 Arsenic tetramer rAsAs 2.435 2.625 0.190
NCl nitrogen monochloride rNCl 1.611 1.763 0.152
PS phosphorus sulfide rPS 1.900 2.113 0.213
ClOOCl Dichlorine dioxide rOCl 1.704 1.916 0.211
NaLi lithium sodium rLiNa 2.889 3.095 0.206
LiS Lithium monosulfide rLiS 2.150 2.280 0.131
SiS silicon monosulfide rSiS 1.929 2.078 0.149
Ar2 Argon dimer rArAr 3.758 4.938 1.180
Si2 Silicon diatomic rSiSi 2.246 2.421 0.175
BrNO Nitrosyl bromide rNBr 2.140 2.321 0.181
ClNO2 Nitryl chloride rNCl 1.840 2.011 0.171
P2H4 H2PPH2 rPP 2.219 2.371 0.152
HCF Fluoromethylene rCF 1.305 1.413 0.108
H2S2 Disulfane rSS 2.056 2.274 0.217
SiH3Br bromosilane rSiBr 2.210 2.369 0.159
SiH3Cl chlorosilane rSiCl 2.051 2.222 0.172
F3PO Phosphoryl fluoride rFP 1.524 1.715 0.191
F3PO Phosphoryl fluoride rPO 1.436 1.555 0.119
HOBr Hypobromous acid rBrO 1.834 1.965 0.131
SiH3F monofluorosilane rSiF 1.595 1.742 0.147
SiCl2 Dichlorosilylene rSiCl 2.076 2.260 0.184
AlCl Aluminum monochloride rAlCl 2.130 2.315 0.184
AlF Aluminum monofluoride rAlF 1.654 1.782 0.128
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.840 0.301
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.833 0.237
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.558 0.149
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.309 0.279
SF5Cl sulfur chloropentafluoride rFS 1.576 1.810 0.234
N2F2 (Z)-Difluorodiazene rNF 1.384 1.512 0.128
SF2 sulfur difluoride rSF 1.587 1.782 0.195
HPO HPO rPO 1.512 1.671 0.159
SO+ sulfur monoxide cation rOS 1.424 1.722 0.298
SO Sulfur monoxide rOS 1.500 1.774 0.274
SO Sulfur monoxide rSO 1.481 1.637 0.155
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.433 0.393
F3NO Nitrogen trifluoride oxide rNF 1.431 1.572 0.141
BrCl Bromine monochloride rClBr 2.136 2.335 0.199
BrF Bromine monofluoride rFBr 1.759 1.902 0.143
IF Iodine monofluoride rFI 1.910 2.029 0.119
SiCl Clorosilylidyne rSiCl 2.061 2.268 0.207
NBr nitrogen monobromide rNBr 1.765 1.872 0.107
HNO Nitrosyl hydride rNO 1.209 1.324 0.115
Li2 Lithium diatomic rLiLi 2.673 2.967 0.294
Be2 Beryllium diatomic rBeBe 2.460 4.842 2.382
PO- phosphorus monoxide anion rOP 1.540 1.717 0.177
CaH Calcium monohydride rCaH 2.003 2.144 0.141
AlO Aluminum monoxide rAlO 1.618 1.754 0.136
H2O3 Hydrogen trioxide rOO 1.428 1.528 0.100
SiBr Silicon monobromide rSiBr 2.209 2.414 0.205
SiF3 Silicon trifluoride radical rFSi 1.565 1.709 0.144
MgCl magnesium monochloride rMgCl 2.199 2.340 0.141
SCl sulfur monochloride rSCl 1.975 2.157 0.181
AsF Arsenic monofluoride rFAs 1.736 1.856 0.120
CaCl calcium monochloride rClCa 2.437 2.656 0.219
PF phosphorus monofluoride rFP 1.593 1.778 0.185
PF+ phosphorus monofluoride cation rFP 1.500 1.685 0.184
SF Monosulfur monofluoride rSF 1.599 1.755 0.156
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.843 0.108
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.840 0.112
PCl phosphorus chloride rPCl 2.018 2.231 0.213
FSN Thiazyl fluoride rFS 1.643 2.038 0.395
BBr Boron monobromide rBBr 1.888 2.006 0.118
CaS Calcium sulfide rSCa 2.318 2.601 0.283
BCl boron monochloride rBCl 1.719 1.842 0.123
SSO Disulfur monoxide rSS 1.884 2.132 0.248
SSO Disulfur monoxide rSO 1.456 1.660 0.204
OPCl Phosphorus oxychloride rPCl 2.059 2.320 0.261
OPCl Phosphorus oxychloride rPO 1.462 1.618 0.156
S2+ sulfur dimer cation rSS 1.825 2.163 0.338
S2 Sulfur diatomic rSS 1.889 2.129 0.239
As2 Arsenic diatomic rAsAs 2.103 2.283 0.181
AlN Aluminum nitride rNAl 1.786 1.909 0.122
S2N2 Disulfur dinitride rNS 1.642 1.946 0.305
Na2 Sodium diatomic rNaNa 3.079 3.438 0.360
K2 Potassium dimer rKK 3.905 4.426 0.520
AsN Arsenic mononitride rNAs 1.618 1.789 0.171
Mg2 Magnesium diatomic rMgMg 3.891 5.366 1.475
Al2 Aluminum diatomic rAlAl 2.701 2.837 0.136
AlC Aluminum carbide rCAl 1.955 2.063 0.108
ClS2 Sulfur chloride rSS 1.906 2.147 0.241
ClS2 Sulfur chloride rSCl 2.071 2.217 0.146
CaC Calcium monocarbide rCCa 2.302 2.483 0.182
NaS Sodium sulfide rNaS 2.489 2.645 0.156
271 molecules.