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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/SDD

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.683 0.198
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.906 0.107
C2H6O2S Dimethyl sulfone rSO 1.431 1.633 0.202
C2H6O2S Dimethyl sulfone rCS 1.777 1.897 0.120
CH2BrCl Methane, bromochloro- rCCl 1.755 1.856 0.101
CH3CH2Cl Ethyl chloride rCCl 1.789 1.901 0.112
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.927 0.129
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.876 0.110
CH3COCl Acetyl Chloride rCCl 1.798 1.912 0.114
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.172 0.146
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.930 0.149
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.900 0.107
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.881 0.105
ClCOClCO Oxalyl chloride rCCl 1.744 1.845 0.101
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.934 0.144
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.896 0.106
CH2ClCHO chloroacetaldehyde rCCl 1.782 1.885 0.103
C6H5Cl chlorobenzene rCCl 1.725 1.828 0.103
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.900 0.120
C3H3NO Isoxazole rCH 1.075 1.439 0.364
C2H4O3 trioxolane124 rCN 1.303 2.290 0.987
CBrClF2 Methane, bromochlorodifluoro- rCCl 1.736 1.842 0.107
C2H4S Thiirane rCS 1.815 1.922 0.107
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.955 0.152
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.903 0.107
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.900 0.104
C4H10O Methyl propyl ether rCC 1.530 1.099 -0.431
C4H10O Methyl propyl ether rCH 1.099 1.452 0.353
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.943 0.130
CH2FCl fluorochloromethane rCCl 1.762 1.862 0.100
CH3OCl methyl hypochlorite rOCl 1.674 1.853 0.179
CHFClBr fluorochlorobromomethane rCCl 1.745 1.847 0.102
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.900 0.101
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.276 0.238
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.902 0.108
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.909 0.130
SiF2 Silicon difluoride rFSi 1.590 1.705 0.115
CCl2 dichloromethylene rCCl 1.711 1.863 0.152
CFCl chlorofluoromethylene rCCl 1.714 1.882 0.168
HCCl Chloromethylene rCCl 1.696 1.843 0.147
SF6 Sulfur Hexafluoride rSF 1.561 1.745 0.184
SO2F2 Sulfuryl fluoride rFS 1.530 1.762 0.232
SO2F2 Sulfuryl fluoride rOS 1.405 1.572 0.167
C4H6 1-Methylcyclopropene rCH 1.085 4.243 3.158
C4H6 1-Methylcyclopropene rCH 1.087 3.465 2.378
C4H6 1-Methylcyclopropene rCC 1.476 2.293 0.817
C4H6 1-Methylcyclopropene rCH 1.087 1.830 0.743
C4H6 1-Methylcyclopropene rCH 1.098 1.782 0.684
C4H6 1-Methylcyclopropene rCH 1.098 1.767 0.669
C4H6 1-Methylcyclopropene rCH 1.070 1.545 0.475
C4H6 1-Methylcyclopropene rCC 1.515 1.093 -0.422
C4H6 1-Methylcyclopropene rCC 1.300 1.547 0.247
CH3SO2NH2 methanesulfonamide rCN 1.207 1.798 0.592
NHCl2 dichloroamine rNCl 1.760 1.890 0.130
CCl carbon monochloride rCCl 1.649 1.813 0.163
CBr Carbon monobromide rCBr 1.821 1.950 0.129
SiH2Cl2 dichlorosilane rSiCl 2.033 2.178 0.145
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.284 0.246
SeO2 Selenium dioxide rSeO 1.607 1.708 0.101
SO2 Sulfur dioxide rSO 1.432 1.594 0.162
SO3 Sulfur trioxide rSO 1.418 1.598 0.180
KCl Potassium Chloride rKCl 2.667 2.790 0.123
I2 Iodine diatomic rII 2.665 2.853 0.187
HClO4 perchloric acid rOCl 1.641 1.993 0.352
HClO4 perchloric acid rOCl 1.404 1.712 0.308
HClO4 perchloric acid rOCl 1.414 1.700 0.286
ClFO3 Perchloryl fluoride rFCl 1.598 1.951 0.353
ClFO3 Perchloryl fluoride rClO 1.400 1.694 0.294
PF5 Phosphorus pentafluoride rPF 1.534 1.673 0.139
PF5 Phosphorus pentafluoride rFP 1.577 1.695 0.118
H2SO4 Sulfuric acid rSO 1.574 1.781 0.207
H2SO4 Sulfuric acid rSO 1.422 1.588 0.166
SOCl2 thionyl chloride rSCl 2.076 2.365 0.289
SOCl2 thionyl chloride rSO 1.443 1.576 0.133
PCl3 Phosphorus trichloride rPCl 2.043 2.253 0.210
Br2 Bromine diatomic rBrBr 2.281 2.451 0.170
KBr Potassium Bromide rKBr 2.821 2.998 0.178
Cl2+ chlorine diatomic cation rClCl 1.892 2.166 0.275
Cl2 Chlorine diatomic rClCl 1.988 2.229 0.241
F2SO Thionyl Fluoride rFS 1.585 1.789 0.203
F2SO Thionyl Fluoride rOS 1.413 1.555 0.142
PF3 Phosphorus trifluoride rFP 1.561 1.701 0.140
SF4 Sulfur tetrafluoride rSF 1.545 1.728 0.183
SF4 Sulfur tetrafluoride rSF 1.646 1.815 0.169
AsCl3 Arsenous trichloride rClAs 2.166 2.309 0.144
AsF5 Arsenic pentafluoride rAsF 1.656 1.757 0.101
BrF3 Bromine trifluoride rFBr 1.721 1.879 0.158
BrF3 Bromine trifluoride rFBr 1.810 1.939 0.129
KF Potassium Fluoride rKF 2.171 2.294 0.122
BrF5 bromine pentafluoride rFBr 1.689 1.887 0.198
BrF5 bromine pentafluoride rFBr 1.774 1.915 0.141
IBr Iodine monobromide rBrI 2.469 2.645 0.176
PBr3 Phosphorus tribromide rPBr 2.220 2.411 0.191
SiBr4 Silicon tetrabromide rSiBr 2.183 2.317 0.134
ClF3 Chlorine trifluoride rFCl 1.597 1.806 0.210
ClF3 Chlorine trifluoride rFCl 1.697 1.903 0.206
HOCl hypochlorous acid rClO 1.697 1.838 0.140
ICl Iodine monochloride rClI 2.321 2.516 0.195
Cl2O Dichlorine monoxide rClO 1.696 1.845 0.149
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.362 0.286
SO2Cl2 Sulfuryl chloride rSO 1.443 1.587 0.144
He2+ helium diatomic cation rHeHe 1.081 1.220 0.140
GeCl Germanium monochloride rClGe 2.164 2.326 0.162
ClSSCl Disulfur dichloride rSS 1.931 2.171 0.240
ClSSCl Disulfur dichloride rSCl 2.057 2.294 0.237
SiHCl3 Trichlorosilane rSiCl 2.020 2.162 0.142
NCl3 nitrogen trichloride rNCl 1.754 1.908 0.154
Cl3PO Phosphoryl chloride rPCl 1.989 2.226 0.237
Cl3PO Phosphoryl chloride rPO 1.455 1.560 0.105
SbCl3 Antimony Trichloride rSbCl 2.333 2.454 0.121
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.153 0.134
PCl5 Phosphorus pentachloride rPCl 2.020 2.246 0.226
PCl5 Phosphorus pentachloride rPCl 2.124 2.343 0.219
OClO Chlorine dioxide rClO 1.470 1.738 0.268
GeCl2 Germanium dichloride rClGe 2.186 2.319 0.133
S8 Octasulfur rSS 2.059 2.275 0.216
SCl2 Sulfur dichloride rSCl 2.013 2.252 0.239
SiF+ silicon monofluoride cation rFSi 1.527 1.643 0.116
GeS Germanium monosulfide rSGe 2.012 2.112 0.100
LiK Lithium Potassium rLiK 3.270 3.371 0.101
PO2 Phosphorus dioxide rPO 1.467 1.595 0.128
Ne2 Neon diatomic rNeNe 3.100 2.755 -0.345
Ne2+ Neon diatomic cation rNeNe 1.765 1.871 0.106
P4 Phosphorus tetramer rPP 2.210 2.435 0.225
Se2 Selenium diatomic rSeSe 2.166 2.294 0.128
As4 Arsenic tetramer rAsAs 2.435 2.562 0.127
NCl nitrogen monochloride rNCl 1.611 1.800 0.190
PS phosphorus sulfide rPS 1.900 2.034 0.134
ClOOCl Dichlorine dioxide rOCl 1.704 1.924 0.220
Ar2 Argon diatomic rArAr 3.758 4.221 0.463
Ar2+ Argon diatomic cation rArAr 2.320 2.710 0.390
S3 Sulfur trimer rSS 1.917 2.128 0.211
Si2 Silicon diatomic rSiSi 2.246 2.382 0.136
ClNO2 Nitryl chloride rNCl 1.840 1.976 0.136
P2H4 Diphosphine rPP 2.219 2.390 0.171
GeBr4 Germanium tetrabromide rGeBr 2.272 2.391 0.119
H2S2 Disulfane rSS 2.056 2.291 0.235
SeF4 Selenium tetrafluoride rFSe 1.682 1.813 0.131
SeF4 Selenium tetrafluoride rFSe 1.771 1.871 0.100
SiHF3 trifluorosilane rSiF 1.563 1.666 0.104
SiH3Br bromosilane rSiBr 2.210 2.354 0.144
SiH3Cl chlorosilane rSiCl 2.051 2.200 0.149
SiI4 silicon tetraiodide rSiI 2.432 2.567 0.135
F3PO Phosphoryl fluoride rFP 1.524 1.671 0.147
F3PO Phosphoryl fluoride rPO 1.436 1.546 0.110
HOBr Hypobromous acid rBrO 1.834 1.941 0.107
SiH3F monofluorosilane rSiF 1.595 1.706 0.112
SiCl2 Dichlorosilylene rSiCl 2.076 2.237 0.161
HSiBr monobromosilylene rSiBr 2.237 2.410 0.173
AlCl Aluminum monochloride rAlCl 2.130 2.262 0.132
ClF5 chlorinepentafluoride rFCl 1.650 1.862 0.212
FSSF Difluorodisulfane rSS 1.890 2.179 0.289
FSSF Difluorodisulfane rFS 1.635 1.777 0.142
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.759 0.220
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.781 0.185
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.565 0.156
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.345 0.315
SF5Cl sulfur chloropentafluoride rFS 1.576 1.763 0.187
SF2 sulfur difluoride rSF 1.587 1.742 0.155
SiH2F2 difluorosilane rSiF 1.576 1.686 0.110
SO Sulfur monoxide rSO 1.481 1.619 0.138
SO Sulfur monoxide rOS 1.500 1.620 0.120
SO+ sulfur monoxide cation rOS 1.424 1.536 0.112
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.406 0.366
HSSSH trisulfane rHS 1.344 2.282 0.938
HSSSH trisulfane rSS 2.053 2.282 0.229
HSSSH trisulfane rSS 2.054 2.282 0.228
BrCl Bromine monochloride rClBr 2.136 2.337 0.201
BrF Bromine monofluoride rFBr 1.759 1.879 0.120
PF2 Phosphorus difluoride rPF 1.579 1.715 0.136
IF Iodine monofluoride rFI 1.910 2.022 0.112
HSiCl Chlorosilylene rSiCl 2.067 2.246 0.179
SiCl Clorosilylidyne rSiCl 2.061 2.237 0.176
NBr nitrogen monobromide rNBr 1.765 1.924 0.159
PO- phosphorus monoxide anion rOP 1.540 1.669 0.129
PO Phosphorus monoxide rPO 1.476 1.576 0.100
SeCl2 Selenium Dichloride rClSe 2.157 2.331 0.174
IO Iodine monoxide rIO 1.868 2.026 0.158
SiBr Silicon monobromide rSiBr 2.209 2.393 0.184
SiBr+ Silicon monobromide cation rSiBr 2.095 2.233 0.138
SiF3 Silicon trifluoride radical rFSi 1.565 1.684 0.119
MgCl magnesium monochloride rMgCl 2.199 2.300 0.101
ClO Monochlorine monoxide rClO 1.596 1.763 0.167
SCl sulfur monochloride rSCl 1.975 2.216 0.240
BrO Bromine monoxide rOBr 1.718 1.872 0.154
BrO+ Bromine monoxide cation rOBr 1.635 1.763 0.128
PF+ phosphorus monofluoride cation rFP 1.500 1.641 0.141
PF phosphorus monofluoride rFP 1.593 1.726 0.134
SF Monosulfur monofluoride rSF 1.599 1.741 0.141
GaCl Gallium monochloride rClGa 2.202 2.335 0.134
PCl phosphorus chloride rPCl 2.018 2.228 0.210
FSN Thiazyl fluoride rFS 1.643 1.870 0.227
BH3PH3 borane phosphine rBP 1.937 2.049 0.112
S4 Sulfur tetramer rSS 2.155 2.738 0.583
S4 Sulfur tetramer rSS 1.898 2.078 0.180
BBr Boron monobromide rBBr 1.888 1.997 0.109
BCl boron monochloride rBCl 1.719 1.844 0.124
SSO Disulfur monoxide rSS 1.884 2.118 0.234
SSO Disulfur monoxide rSO 1.456 1.614 0.158
OPCl Phosphorus oxychloride rPCl 2.059 2.304 0.245
AlBr Aluminum monobromide rAlBr 2.295 2.440 0.145
GaBr Gallium monobromide rGaBr 2.352 2.491 0.138
S2 Sulfur diatomic rSS 1.889 2.080 0.191
S2+ sulfur diatomic cation rSS 1.825 1.989 0.164
S2N2 Disulfur dinitride rNS 1.642 1.810 0.168
Mg2 Magnesium diatomic rMgMg 3.891 4.154 0.264
AlI Aluminum monoiodide rAlI 2.537 2.703 0.166
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.900 0.297
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.640 0.235
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.943 0.230
Al2 Aluminum diatomic rAlAl 2.701 2.885 0.184
Si2H2 disilyne rSiSi 2.215 2.335 0.120
ClS2 Sulfur chloride rSCl 2.071 2.332 0.261
ClS2 Sulfur chloride rSS 1.906 2.099 0.193
HOSH hydrogen thioperoxide rSO 1.662 1.807 0.145
SFCl Sulfur chloride fluoride rSCl 1.994 2.249 0.255
SFCl Sulfur chloride fluoride rFS 1.606 1.751 0.144
217 molecules.