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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 B3LYP/LANL2DZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
H2ONH3 Water Ammonia Dimer rNH 2.983 1.787 -1.196
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.692 0.207
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.906 0.107
C2H6O2S Dimethyl sulfone rSO 1.431 1.643 0.212
C2H6O2S Dimethyl sulfone rCS 1.777 1.895 0.118
C2H5Br Ethyl bromide rCBr 1.950 2.052 0.102
CH3CH2Cl Ethyl chloride rCCl 1.789 1.898 0.109
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.923 0.125
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.873 0.107
CH3COCl Acetyl Chloride rCCl 1.798 1.908 0.110
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.162 0.136
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.927 0.146
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.896 0.103
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.877 0.101
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.930 0.140
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.893 0.103
C6H5Cl chlorobenzene rCCl 1.725 1.825 0.100
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.897 0.117
CH2BrF Methane, bromofluoro- rCBr 1.915 2.018 0.103
SiC silicon monocarbide rCSi 1.722 1.879 0.157
C2H4S Thiirane rCS 1.815 1.930 0.115
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.952 0.149
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.897 0.101
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.939 0.126
CH3OCl methyl hypochlorite rOCl 1.674 1.851 0.177
CHFClBr fluorochlorobromomethane rCCl 1.745 1.845 0.100
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.282 0.244
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.899 0.105
CaO Calcium monoxide rOCa 1.822 2.116 0.294
ZnS Zinc sulfide rSZn 2.046 2.174 0.128
SiF2 Silicon difluoride rFSi 1.590 1.691 0.101
CCl2 dichloromethylene rCCl 1.711 1.861 0.149
CFCl chlorofluoromethylene rCCl 1.714 1.880 0.166
SF6 Sulfur Hexafluoride rSF 1.561 1.751 0.190
SO2F2 Sulfuryl fluoride rFS 1.530 1.771 0.241
SO2F2 Sulfuryl fluoride rOS 1.405 1.588 0.183
CH3SO2NH2 methanesulfonamide rCN 1.207 1.794 0.587
CCl carbon monochloride rCCl 1.649 1.811 0.162
CBr Carbon monobromide rCBr 1.821 1.965 0.144
SiH2Cl2 dichlorosilane rSiCl 2.033 2.168 0.135
SeO2 Selenium dioxide rSeO 1.607 1.716 0.109
SO2 Sulfur dioxide rSO 1.432 1.610 0.178
SO3 Sulfur trioxide rSO 1.418 1.613 0.195
AlCl3 Aluminum trichloride rAlCl 2.060 2.174 0.114
KCl Potassium Chloride rKCl 2.667 2.790 0.123
I2 Iodine diatomic rII 2.665 2.863 0.197
HClO4 perchloric acid rOCl 1.641 1.990 0.349
HClO4 perchloric acid rOCl 1.404 1.719 0.315
HClO4 perchloric acid rOCl 1.414 1.708 0.294
ClFO3 Perchloryl fluoride rFCl 1.598 1.949 0.351
ClFO3 Perchloryl fluoride rClO 1.400 1.702 0.302
NaBr Sodium Bromide rNaBr 2.502 2.619 0.117
PF5 Phosphorus pentafluoride rPF 1.534 1.682 0.148
PF5 Phosphorus pentafluoride rFP 1.577 1.702 0.125
H2SO4 Sulfuric acid rSO 1.574 1.783 0.209
H2SO4 Sulfuric acid rSO 1.422 1.603 0.181
SOCl2 thionyl chloride rSCl 2.076 2.362 0.286
SOCl2 thionyl chloride rSO 1.443 1.589 0.146
PCl3 Phosphorus trichloride rPCl 2.043 2.253 0.210
Br2 Bromine diatomic rBrBr 2.281 2.510 0.229
KBr Potassium Bromide rKBr 2.821 2.982 0.161
CuCl Copper monochloride rCuCl 2.051 2.153 0.101
Cl2+ chlorine diatomic cation rClCl 1.892 2.158 0.266
Cl2 Chlorine diatomic rClCl 1.988 2.224 0.237
F2SO Thionyl Fluoride rFS 1.585 1.794 0.209
F2SO Thionyl Fluoride rOS 1.413 1.569 0.157
PF3 Phosphorus trifluoride rFP 1.561 1.709 0.148
SF4 Sulfur tetrafluoride rSF 1.545 1.738 0.193
SF4 Sulfur tetrafluoride rSF 1.646 1.815 0.169
AsCl3 Arsenous trichloride rClAs 2.166 2.319 0.153
BrF3 Bromine trifluoride rFBr 1.721 1.884 0.163
BrF3 Bromine trifluoride rFBr 1.810 1.950 0.140
KF Potassium Fluoride rKF 2.171 2.272 0.100
BrF5 bromine pentafluoride rFBr 1.689 1.884 0.195
BrF5 bromine pentafluoride rFBr 1.774 1.916 0.142
IBr Iodine monobromide rBrI 2.469 2.677 0.208
PBr3 Phosphorus tribromide rPBr 2.220 2.443 0.223
SiBr4 Silicon tetrabromide rSiBr 2.183 2.336 0.153
ClF3 Chlorine trifluoride rFCl 1.597 1.813 0.216
ClF3 Chlorine trifluoride rFCl 1.697 1.899 0.203
HOCl hypochlorous acid rClO 1.691 1.838 0.147
ICl Iodine monochloride rClI 2.321 2.513 0.192
Cl2O Dichlorine monoxide rClO 1.696 1.844 0.148
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.354 0.278
SO2Cl2 Sulfuryl chloride rSO 1.443 1.603 0.160
GeCl Germanium monochloride rClGe 2.164 2.314 0.151
CaBr Calcium monobromide rCaBr 2.594 2.860 0.266
S2Cl2 Disulfur dichloride rSS 1.931 2.178 0.247
S2Cl2 Disulfur dichloride rSCl 2.057 2.296 0.239
SiHCl3 Trichlorosilane rSiCl 2.020 2.154 0.134
Cl3PO Phosphoryl chloride rPCl 1.989 2.226 0.237
Cl3PO Phosphoryl chloride rPO 1.455 1.568 0.113
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.145 0.126
PCl5 Phosphorus pentachloride rPCl 2.020 2.249 0.229
PCl5 Phosphorus pentachloride rPCl 2.124 2.342 0.218
OClO Chlorine dioxide rClO 1.470 1.743 0.273
GeCl2 Germanium dichloride rClGe 2.186 2.304 0.118
S8 Octasulfur rSS 2.059 2.288 0.229
SCl2 Sulfur dichloride rSCl 2.013 2.251 0.238
GaP Gallium monophosphide rPGa 2.450 2.343 -0.107
PO2 Phosphorus dioxide rPO 1.467 1.603 0.136
CaOH Calcium monohydroxide rOCa 1.976 2.096 0.120
Ne2 Neon dimer rNeNe 3.100 2.756 -0.344
Ne2+ Neon dimer cation rNeNe 1.765 1.871 0.106
P2 Phosphorus diatomic rPP 1.893 1.997 0.104
P4 Phosphorus tetramer rPP 2.210 2.450 0.240
Se2 Selenium diatomic rSeSe 2.166 2.332 0.166
As4 Arsenic tetramer rAsAs 2.435 2.623 0.188
NCl nitrogen monochloride rNCl 1.611 1.800 0.190
AlS Aluminum sulfide rAlS 2.029 2.140 0.111
PS phosphorus sulfide rPS 1.900 2.055 0.155
ClOOCl Dichlorine dioxide rOCl 1.704 1.925 0.220
NaLi lithium sodium rLiNa 2.889 3.020 0.131
Ar2 Argon dimer rArAr 3.758 3.922 0.164
Si2 Silicon diatomic rSiSi 2.246 2.353 0.107
ClNO2 Nitryl chloride rNCl 1.840 1.975 0.135
P2H4 H2PPH2 rPP 2.219 2.395 0.176
H2S2 Disulfane rSS 2.056 2.298 0.242
SiH3Br bromosilane rSiBr 2.210 2.360 0.150
SiH3Cl chlorosilane rSiCl 2.051 2.189 0.139
F3PO Phosphoryl fluoride rFP 1.524 1.680 0.156
F3PO Phosphoryl fluoride rPO 1.436 1.553 0.117
HOBr Hypobromous acid rBrO 1.834 1.954 0.120
SiH3F monofluorosilane rSiF 1.595 1.698 0.103
SiCl2 Dichlorosilylene rSiCl 2.076 2.220 0.144
AlCl Aluminum monochloride rAlCl 2.130 2.280 0.150
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.767 0.228
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.786 0.190
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.581 0.172
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.336 0.306
SF5Cl sulfur chloropentafluoride rFS 1.576 1.769 0.193
SF2 sulfur difluoride rSF 1.587 1.750 0.163
CaF Calcium monofluoride rFCa 1.967 2.114 0.147
SO Sulfur monoxide rOS 1.500 1.633 0.133
SO+ sulfur monoxide cation rOS 1.424 1.549 0.125
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.416 0.376
BrCl Bromine monochloride rClBr 2.136 2.360 0.224
BrF Bromine monofluoride rFBr 1.759 1.891 0.132
SiCl Clorosilylidyne rSiCl 2.061 2.220 0.159
NBr nitrogen monobromide rNBr 1.765 1.941 0.176
PO- phosphorus monoxide anion rOP 1.540 1.682 0.142
PO Phosphorus monoxide rPO 1.476 1.585 0.109
CaH Calcium monohydride rCaH 2.003 2.155 0.152
SiBr Silicon monobromide rSiBr 2.209 2.394 0.185
SiF3 Silicon trifluoride radical rFSi 1.565 1.671 0.106
SCl sulfur monochloride rSCl 1.975 2.217 0.242
CaCl calcium monochloride rClCa 2.437 2.660 0.223
BrO Bromine monoxide rOBr 1.718 1.886 0.168
PF+ phosphorus monofluoride cation rFP 1.500 1.646 0.145
PF phosphorus monofluoride rFP 1.593 1.735 0.142
GaCl Gallium monochloride rClGa 2.202 2.309 0.108
PCl phosphorus chloride rPCl 2.018 2.233 0.216
FSN Thiazyl fluoride rFS 1.643 1.872 0.229
FSN Thiazyl fluoride rNS 1.448 1.552 0.104
BBr Boron monobromide rBBr 1.888 2.017 0.129
CaS Calcium sulfide rSCa 2.318 2.610 0.292
BCl boron monochloride rBCl 1.719 1.839 0.119
SSO Disulfur monoxide rSS 1.884 2.125 0.241
SSO Disulfur monoxide rSO 1.456 1.628 0.172
OPCl Phosphorus oxychloride rPCl 2.059 2.303 0.244
OPCl Phosphorus oxychloride rPO 1.462 1.563 0.101
S2 Sulfur diatomic rSS 1.889 2.091 0.202
S2+ sulfur dimer cation rSS 1.825 1.998 0.173
S2N2 Disulfur dinitride rNS 1.642 1.814 0.172
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.903 0.300
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.651 0.246
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.937 0.224
Al2 Aluminum diatomic rAlAl 2.701 2.854 0.153
CaC Calcium monocarbide rCCa 2.302 2.493 0.192
NaS Sodium sulfide rNaS 2.489 2.598 0.109
172 molecules.