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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/SDD

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
CHCl3 Chloroform rCCl 1.762 1.864 0.102
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.676 0.191
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.900 0.101
C2H6O2S Dimethyl sulfone rSO 1.431 1.618 0.187
C2H6O2S Dimethyl sulfone rCS 1.777 1.889 0.112
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.882 0.115
CH3Cl Methyl chloride rCCl 1.785 1.891 0.105
CH2BrCl Methane, bromochloro- rCCl 1.755 1.877 0.122
CH3CH2Cl Ethyl chloride rCCl 1.789 1.908 0.119
CH2CHCl Ethene, chloro- rCCl 1.726 1.839 0.113
C2H4O Ethylene oxide rCO 1.425 1.539 0.114
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.924 0.126
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.889 0.123
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.828 0.118
CH3COCl Acetyl Chloride rCCl 1.798 1.950 0.152
CCl2O Phosgene rCCl 1.737 1.861 0.124
C3H6O Propylene oxide rCO 1.436 1.546 0.110
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.875 0.110
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.176 0.150
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.926 0.145
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.908 0.115
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.893 0.117
CHClCCl2 Trichloroethylene rCCl 1.720 1.829 0.109
CHClCCl2 Trichloroethylene rCCl 1.714 1.819 0.105
CHClCCl2 Trichloroethylene rCCl 1.712 1.814 0.102
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.809 0.103
ClCOClCO Oxalyl chloride rCCl 1.744 1.876 0.132
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.935 0.145
C3H5ClO Oxirane, (chloromethyl)- rCCl 1.798 1.907 0.109
C3H5ClO Oxirane, (chloromethyl)- rCO 1.442 1.546 0.104
CHCCH2CH3 1-Butyne rCC 1.457 1.567 0.110
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.906 0.116
C6H5Cl chlorobenzene rCCl 1.725 1.846 0.121
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.908 0.128
C2Cl4 Tetrachloroethylene rCCl 1.718 1.818 0.100
CHClCHCl Ethene, 1,2-dichloro-, (Z)- rCCl 1.717 1.821 0.104
CHClCHCl Ethene, 1,2-dichloro-, (E)- rCCl 1.718 1.834 0.116
CH2O2 Dioxirane rOO 1.516 1.639 0.124
C3H6S Thietane rCS 1.847 1.952 0.105
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.528 0.107
C2H4S Thiirane rCS 1.815 1.944 0.129
ClCN chlorocyanogen rCCl 1.629 1.729 0.100
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.941 0.138
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.908 0.112
CH3COF Acetyl fluoride rCF 1.348 1.477 0.129
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.933 0.120
CH2FCl fluorochloromethane rCCl 1.762 1.867 0.104
CH3OCl methyl hypochlorite rOCl 1.674 1.863 0.189
CH3OCl methyl hypochlorite rCO 1.389 1.498 0.109
CHFClBr fluorochlorobromomethane rCCl 1.745 1.862 0.117
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.906 0.107
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.904 0.100
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.290 0.252
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.909 0.115
CaO Calcium monoxide rOCa 1.822 1.940 0.118
KOH Potassium hydroxide rOK 2.212 2.323 0.111
SiF2 Silicon difluoride rFSi 1.590 1.714 0.124
HFCO formyl fluoride rCF 1.338 1.450 0.112
CCl2 dichloromethylene rCCl 1.711 1.871 0.160
CFCl chlorofluoromethylene rCCl 1.714 1.884 0.170
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.922 0.106
FCO Carbonyl fluoride rCF 1.326 1.453 0.127
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.812 0.108
SF6 Sulfur Hexafluoride rSF 1.561 1.761 0.201
ClNO Nitrosyl chloride rNCl 1.975 2.179 0.204
SO2F2 Sulfuryl fluoride rFS 1.530 1.796 0.266
SO2F2 Sulfuryl fluoride rOS 1.405 1.549 0.144
HNCS Isothiocyanic acid rCN 1.207 1.633 0.426
HNCS Isothiocyanic acid rCS 1.567 1.227 -0.340
CH3SO2NH2 methanesulfonamide rCN 1.207 1.797 0.590
CF Fluoromethylidyne rCF 1.276 1.381 0.105
CCl carbon monochloride rCCl 1.649 1.821 0.172
CBr Carbon monobromide rCBr 1.821 1.950 0.129
SiH2Cl2 dichlorosilane rSiCl 2.033 2.184 0.151
SeO2 Selenium dioxide rSeO 1.607 1.729 0.122
SO2 Sulfur dioxide rSO 1.432 1.622 0.189
SO3 Sulfur trioxide rSO 1.418 1.598 0.181
AlCl3 Aluminum trichloride rAlCl 2.060 2.164 0.104
KCl Potassium Chloride rKCl 2.667 2.821 0.155
LiBr Lithium Bromide rLiBr 2.170 2.277 0.107
I2 Iodine diatomic rII 2.665 2.868 0.202
C2Cl2 dichloroacetylene rCCl 1.612 1.735 0.123
HClO4 perchloric acid rOCl 1.641 2.052 0.411
HClO4 perchloric acid rOCl 1.404 1.635 0.231
HClO4 perchloric acid rOCl 1.414 1.613 0.199
ClFO3 Perchloryl fluoride rFCl 1.598 2.248 0.650
ClFO3 Perchloryl fluoride rClO 1.400 1.621 0.221
NaBr Sodium Bromide rNaBr 2.502 2.607 0.104
PF5 Phosphorus pentafluoride rPF 1.534 1.681 0.147
PF5 Phosphorus pentafluoride rFP 1.577 1.704 0.127
H2SO4 Sulfuric acid rSO 1.574 1.797 0.223
H2SO4 Sulfuric acid rSO 1.422 1.567 0.145
KH Potassium hydride rKH 2.243 2.363 0.120
SOCl2 thionyl chloride rSCl 2.076 2.463 0.387
SOCl2 thionyl chloride rSO 1.443 1.548 0.105
PCl3 Phosphorus trichloride rPCl 2.043 2.262 0.219
Br2 Bromine diatomic rBrBr 2.281 2.464 0.183
KBr Potassium Bromide rKBr 2.821 3.038 0.218
O2 Oxygen diatomic rOO 1.208 1.356 0.148
O2- oxygen diatomic anion rOO 1.350 1.494 0.144
Cl2+ chlorine diatomic cation rClCl 1.892 2.247 0.356
Cl2 Chlorine diatomic rClCl 1.988 2.246 0.258
HNO2 Nitrous acid rNO 1.442 1.551 0.109
F2O Difluorine monoxide rFO 1.405 1.520 0.115
F2SO Thionyl Fluoride rFS 1.585 1.840 0.254
F2SO Thionyl Fluoride rOS 1.413 1.531 0.118
NF3 Nitrogen trifluoride rNF 1.365 1.485 0.120
PF3 Phosphorus trifluoride rFP 1.561 1.707 0.146
SF4 Sulfur tetrafluoride rSF 1.545 1.734 0.189
SF4 Sulfur tetrafluoride rSF 1.646 1.826 0.180
SiF4 Silicon tetrafluoride rSiF 1.554 1.659 0.105
AsCl3 Arsenous trichloride rClAs 2.166 2.317 0.151
BrF3 Bromine trifluoride rFBr 1.721 1.880 0.159
BrF3 Bromine trifluoride rFBr 1.810 1.956 0.146
KF Potassium Fluoride rKF 2.171 2.312 0.140
FNO Nitrosyl fluoride rNF 1.512 1.696 0.184
FNO3 Fluorine nitrate rNO 1.507 1.819 0.312
FNO3 Fluorine nitrate rFO 1.409 1.530 0.121
BrF5 bromine pentafluoride rFBr 1.689 1.902 0.213
BrF5 bromine pentafluoride rFBr 1.774 1.941 0.167
IBr Iodine monobromide rBrI 2.469 2.658 0.189
PBr3 Phosphorus tribromide rPBr 2.220 2.428 0.207
SiBr4 Silicon tetrabromide rSiBr 2.183 2.318 0.135
ClF3 Chlorine trifluoride rFCl 1.697 1.999 0.303
ClF3 Chlorine trifluoride rFCl 1.597 1.790 0.193
HOCl hypochlorous acid rClO 1.691 1.855 0.164
ICl Iodine monochloride rClI 2.321 2.525 0.204
Cl2O Dichlorine monoxide rClO 1.696 1.894 0.199
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.443 0.367
SO2Cl2 Sulfuryl chloride rSO 1.443 1.560 0.117
GeCl Germanium monochloride rClGe 2.164 2.343 0.179
FNO2 Nitryl fluoride rNF 1.467 1.682 0.215
CaBr Calcium monobromide rCaBr 2.594 2.719 0.126
N2O Nitrous oxide rNN 1.128 1.236 0.108
S2Cl2 Disulfur dichloride rSS 1.931 2.233 0.302
S2Cl2 Disulfur dichloride rSCl 2.057 2.295 0.238
SiHCl3 Trichlorosilane rSiCl 2.020 2.167 0.147
Cl3PO Phosphoryl chloride rPCl 1.989 2.240 0.251
Cl3PO Phosphoryl chloride rPO 1.455 1.558 0.103
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.157 0.138
PCl5 Phosphorus pentachloride rPCl 2.124 2.357 0.233
PCl5 Phosphorus pentachloride rPCl 2.020 2.251 0.231
OClO Chlorine dioxide rClO 1.470 1.712 0.242
GeCl2 Germanium dichloride rClGe 2.186 2.329 0.143
SiO Silicon monoxide rSiO 1.510 1.614 0.104
S8 Octasulfur rSS 2.059 2.297 0.238
N2O4 Dinitrogen tetroxide rNN 1.782 1.998 0.216
N2O3 Dinitrogen trioxide rNN 1.864 2.207 0.343
N2O3 Dinitrogen trioxide rNO 1.142 1.248 0.106
SCl2 Sulfur dichloride rSCl 2.013 2.272 0.259
SiF+ silicon monofluoride cation rFSi 1.527 1.650 0.124
BC boron monocarbide rBC 1.491 1.599 0.108
LiK Lithium Potassium rLiK 3.270 3.494 0.224
NS+ nitrogen sulfide cation rNS 1.440 1.605 0.165
VO Vanadium monoxide rVO 1.589 1.486 -0.103
FO Oxygen monofluoride rFO 1.354 1.524 0.170
SiP Silicon monophosphide rSiP 2.078 2.224 0.147
PO2 Phosphorus dioxide rPO 1.467 1.589 0.123
P2 Phosphorus diatomic rPP 1.893 2.073 0.180
P4 Phosphorus tetramer rPP 2.210 2.506 0.296
Se2 Selenium diatomic rSeSe 2.166 2.345 0.179
As4 Arsenic tetramer rAsAs 2.435 2.620 0.185
NCl nitrogen monochloride rNCl 1.611 1.763 0.152
PS phosphorus sulfide rPS 1.900 2.081 0.181
ClOOCl Dichlorine dioxide rOCl 1.704 1.917 0.212
NaLi lithium sodium rLiNa 2.889 2.997 0.108
LiS Lithium monosulfide rLiS 2.150 2.253 0.104
SiS silicon monosulfide rSiS 1.929 2.053 0.123
Ar2 Argon dimer rArAr 3.758 4.445 0.687
Si2 Silicon diatomic rSiSi 2.246 2.415 0.169
BrNO Nitrosyl bromide rNBr 2.140 2.320 0.180
ClNO2 Nitryl chloride rNCl 1.840 2.048 0.208
P2H4 H2PPH2 rPP 2.219 2.384 0.165
HCF Fluoromethylene rCF 1.305 1.409 0.104
H2S2 Disulfane rSS 2.056 2.304 0.247
SiH3Br bromosilane rSiBr 2.210 2.358 0.148
SiH3Cl chlorosilane rSiCl 2.051 2.207 0.157
F3PO Phosphoryl fluoride rFP 1.524 1.680 0.156
F3PO Phosphoryl fluoride rPO 1.436 1.544 0.108
HOBr Hypobromous acid rBrO 1.834 1.951 0.117
SiH3F monofluorosilane rSiF 1.595 1.719 0.124
SiCl2 Dichlorosilylene rSiCl 2.076 2.240 0.164
AlCl Aluminum monochloride rAlCl 2.130 2.267 0.137
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.793 0.254
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.799 0.203
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.534 0.125
BF Boron monofluoride rBF 1.267 1.367 0.100
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.355 0.325
SF5Cl sulfur chloropentafluoride rFS 1.576 1.779 0.203
N2F2 (Z)-Difluorodiazene rNF 1.384 1.518 0.134
SF2 sulfur difluoride rSF 1.587 1.753 0.166
HPO HPO rPO 1.512 1.642 0.130
SO Sulfur monoxide rOS 1.500 1.746 0.245
SO Sulfur monoxide rSO 1.481 1.618 0.137
SO+ sulfur monoxide cation rOS 1.424 1.556 0.132
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.411 0.371
F3NO Nitrogen trifluoride oxide rNF 1.431 1.583 0.152
BrCl Bromine monochloride rClBr 2.136 2.350 0.214
BrF Bromine monofluoride rFBr 1.759 1.894 0.135
IF Iodine monofluoride rFI 1.910 2.030 0.120
SiCl Clorosilylidyne rSiCl 2.061 2.248 0.187
NBr nitrogen monobromide rNBr 1.765 1.875 0.110
HNO Nitrosyl hydride rNO 1.209 1.315 0.106
Li2 Lithium diatomic rLiLi 2.673 2.788 0.115
Be2 Beryllium diatomic rBeBe 2.460 4.670 2.210
PO- phosphorus monoxide anion rOP 1.540 1.695 0.155
AlO Aluminum monoxide rAlO 1.618 1.737 0.119
H2O3 Hydrogen trioxide rOO 1.428 1.529 0.101
SiBr Silicon monobromide rSiBr 2.209 2.410 0.201
SiF3 Silicon trifluoride radical rFSi 1.565 1.688 0.123
GeF Germanium monofluoride rFGe 1.745 1.855 0.110
MgCl magnesium monochloride rMgCl 2.199 2.307 0.108
SCl sulfur monochloride rSCl 1.975 2.176 0.200
CaCl calcium monochloride rClCa 2.437 2.553 0.116
PF phosphorus monofluoride rFP 1.593 1.740 0.148
PF+ phosphorus monofluoride cation rFP 1.500 1.648 0.147
SF Monosulfur monofluoride rSF 1.599 1.742 0.143
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.843 0.108
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.842 0.114
GaCl Gallium monochloride rClGa 2.202 2.355 0.153
PCl phosphorus chloride rPCl 2.018 2.239 0.221
FSN Thiazyl fluoride rFS 1.643 2.026 0.383
BBr Boron monobromide rBBr 1.888 1.994 0.106
CaS Calcium sulfide rSCa 2.318 2.448 0.130
BCl boron monochloride rBCl 1.719 1.850 0.131
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
SSO Disulfur monoxide rSS 1.884 2.127 0.243
SSO Disulfur monoxide rSO 1.456 1.648 0.192
OPCl Phosphorus oxychloride rPCl 2.059 2.340 0.281
OPCl Phosphorus oxychloride rPO 1.462 1.589 0.127
S2 Sulfur diatomic rSS 1.889 2.148 0.259
As2 Arsenic diatomic rAsAs 2.103 2.268 0.166
AlN Aluminum nitride rNAl 1.786 1.893 0.106
S2N2 Disulfur dinitride rNS 1.642 1.946 0.304
Na2 Sodium diatomic rNaNa 3.079 3.187 0.108
K2 Potassium dimer rKK 3.905 4.191 0.286
AsN Arsenic mononitride rNAs 1.618 1.784 0.165
Mg2 Magnesium diatomic rMgMg 3.891 5.305 1.415
Al2 Aluminum diatomic rAlAl 2.701 2.883 0.182
ClS2 Sulfur chloride rSS 1.906 2.170 0.264
ClS2 Sulfur chloride rSCl 2.071 2.232 0.161
243 molecules.