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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
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.684 0.199
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.905 0.106
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 1.926 0.128
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
C6H5Cl chlorobenzene rCCl 1.725 1.828 0.103
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.900 0.120
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 1.900 0.104
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 1.848 0.103
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
SiF2 Silicon difluoride rFSi 1.590 1.705 0.114
CCl2 dichloromethylene rCCl 1.711 1.863 0.152
CFCl chlorofluoromethylene rCCl 1.714 1.882 0.168
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
CH3SO2NH2 methanesulfonamide rCN 1.207 1.798 0.592
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
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
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 1.691 1.840 0.149
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 dimer cation rHeHe 1.081 1.220 0.140
GeCl Germanium monochloride rClGe 2.164 2.326 0.162
S2Cl2 Disulfur dichloride rSS 1.931 2.171 0.240
S2Cl2 Disulfur dichloride rSCl 2.057 2.294 0.237
SiHCl3 Trichlorosilane rSiCl 2.020 2.162 0.142
Cl3PO Phosphoryl chloride rPCl 1.989 2.226 0.237
Cl3PO Phosphoryl chloride rPO 1.455 1.560 0.105
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
LiK Lithium Potassium rLiK 3.270 3.371 0.101
PO2 Phosphorus dioxide rPO 1.467 1.595 0.128
Ne2 Neon dimer rNeNe 3.100 2.755 -0.345
Ne2+ Neon dimer 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 dimer rArAr 3.758 4.221 0.463
Si2 Silicon diatomic rSiSi 2.246 2.382 0.136
ClNO2 Nitryl chloride rNCl 1.840 1.976 0.136
P2H4 H2PPH2 rPP 2.219 2.390 0.171
H2S2 Disulfane rSS 2.056 2.291 0.235
SiH3Br bromosilane rSiBr 2.210 2.354 0.144
SiH3Cl chlorosilane rSiCl 2.051 2.200 0.149
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
AlCl Aluminum monochloride rAlCl 2.130 2.262 0.132
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
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
BrCl Bromine monochloride rClBr 2.136 2.337 0.201
BrF Bromine monofluoride rFBr 1.759 1.879 0.120
IF Iodine monofluoride rFI 1.910 2.022 0.112
SiCl Clorosilylidyne rSiCl 2.061 2.238 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
SiBr Silicon monobromide rSiBr 2.209 2.393 0.184
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 1.764 0.168
SCl sulfur monochloride rSCl 1.975 2.216 0.240
BrO Bromine monoxide rOBr 1.718 1.872 0.155
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
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 2.119 0.235
SSO Disulfur monoxide rSO 1.456 1.614 0.158
OPCl Phosphorus oxychloride rPCl 2.059 2.304 0.245
S2 Sulfur diatomic rSS 1.889 2.080 0.191
S2+ sulfur dimer 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
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
ClS2 Sulfur chloride rSCl 2.071 2.332 0.261
ClS2 Sulfur chloride rSS 1.906 2.099 0.193
163 molecules.