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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 HF/SDD

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 0.996 -0.398
NH3NH3 Ammonia Dimer rCC 1.389 0.998 -0.391
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.730 0.245
C2H6O2S Dimethyl sulfone rSO 1.431 1.653 0.222
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.911 0.113
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.149 0.123
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.914 0.133
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.910 0.120
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.886 0.106
SiC silicon monocarbide rCSi 1.722 1.825 0.103
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.939 0.135
C5H6 1,3-Cyclopentadiene rCC 1.340 3.320 1.980
C5H6 1,3-Cyclopentadiene rCC 1.460 1.071 -0.389
C5H6 1,3-Cyclopentadiene rCC 1.540 1.345 -0.195
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.916 0.103
CH3OCl methyl hypochlorite rOCl 1.674 1.777 0.103
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.238 0.200
CCl2 dichloromethylene rCCl 1.711 1.819 0.108
CFCl chlorofluoromethylene rCCl 1.714 1.836 0.122
SF6 Sulfur Hexafluoride rSF 1.561 1.675 0.114
SO2F2 Sulfuryl fluoride rOS 1.405 1.566 0.161
SO2F2 Sulfuryl fluoride rFS 1.530 1.655 0.125
CH3SO2NH2 methanesulfonamide rCN 1.207 1.703 0.496
CCl carbon monochloride rCCl 1.649 1.811 0.162
CBr Carbon monobromide rCBr 1.821 1.954 0.133
SiH2Cl2 dichlorosilane rSiCl 2.033 2.161 0.128
SO2 Sulfur dioxide rSO 1.432 1.534 0.102
SO3 Sulfur trioxide rSO 1.418 1.551 0.133
KCl Potassium Chloride rKCl 2.667 2.812 0.146
LiBr Lithium Bromide rLiBr 2.170 2.273 0.103
I2 Iodine diatomic rII 2.665 2.805 0.140
HClO4 perchloric acid rOCl 1.414 2.498 1.084
HClO4 perchloric acid rOCl 1.404 2.238 0.834
HClO4 perchloric acid rOCl 1.641 1.764 0.123
ClFO3 Perchloryl fluoride rClO 1.400 2.511 1.111
ClFO3 Perchloryl fluoride rFCl 1.598 1.706 0.108
H2SO4 Sulfuric acid rSO 1.422 1.590 0.168
KH Potassium hydride rKH 2.243 2.346 0.104
SOCl2 thionyl chloride rSCl 2.076 2.262 0.186
SOCl2 thionyl chloride rSO 1.443 1.562 0.119
PCl3 Phosphorus trichloride rPCl 2.043 2.211 0.168
Br2 Bromine diatomic rBrBr 2.281 2.399 0.118
KBr Potassium Bromide rKBr 2.821 3.031 0.210
CuCl Copper monochloride rCuCl 2.051 2.183 0.132
Cl2+ chlorine diatomic cation rClCl 1.892 2.091 0.199
Cl2 Chlorine diatomic rClCl 1.988 2.185 0.197
F2SO Thionyl Fluoride rOS 1.413 1.537 0.124
F2SO Thionyl Fluoride rFS 1.585 1.687 0.102
SF4 Sulfur tetrafluoride rSF 1.646 1.759 0.113
SF4 Sulfur tetrafluoride rSF 1.545 1.650 0.105
AsCl3 Arsenous trichloride rClAs 2.166 2.272 0.106
KF Potassium Fluoride rKF 2.171 2.285 0.114
BrF5 bromine pentafluoride rFBr 1.689 1.807 0.118
IBr Iodine monobromide rBrI 2.469 2.595 0.126
PBr3 Phosphorus tribromide rPBr 2.220 2.365 0.145
SiBr4 Silicon tetrabromide rSiBr 2.183 2.288 0.105
ClF3 Chlorine trifluoride rFCl 1.697 1.833 0.136
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
ICl Iodine monochloride rClI 2.321 2.468 0.147
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.229 0.153
SO2Cl2 Sulfuryl chloride rSO 1.443 1.586 0.143
GeCl Germanium monochloride rClGe 2.164 2.328 0.164
CaBr Calcium monobromide rCaBr 2.594 2.730 0.136
S2Cl2 Disulfur dichloride rSS 1.931 2.209 0.278
S2Cl2 Disulfur dichloride rSCl 2.057 2.224 0.167
SiHCl3 Trichlorosilane rSiCl 2.020 2.140 0.120
Cl3PO Phosphoryl chloride rPCl 1.989 2.160 0.171
SiCl4 Silane, tetrachloro- rSiCl 2.019 2.127 0.108
PCl5 Phosphorus pentachloride rPCl 2.124 2.317 0.193
PCl5 Phosphorus pentachloride rPCl 2.020 2.191 0.171
OClO Chlorine dioxide rClO 1.470 1.721 0.251
GeCl2 Germanium dichloride rClGe 2.186 2.302 0.116
S8 Octasulfur rSS 2.059 2.240 0.181
N2O4 Dinitrogen tetroxide rNN 1.782 1.608 -0.174
N2O3 Dinitrogen trioxide rNN 1.864 1.614 -0.250
SCl2 Sulfur dichloride rSCl 2.013 2.213 0.201
GaO Gallium monoxide rOGa 1.743 1.851 0.108
LiK Lithium Potassium rLiK 3.270 3.517 0.247
VO Vanadium monoxide rVO 1.589 1.770 0.181
FO Oxygen monofluoride rFO 1.354 6.544 5.190
GaP Gallium monophosphide rPGa 2.110 2.238 0.128
P4 Phosphorus tetramer rPP 2.210 2.399 0.189
Cu2 Copper dimer rCuCu 2.220 2.371 0.151
NCl nitrogen monochloride rNCl 1.611 3.440 1.829
AlS Aluminum sulfide rAlS 2.029 2.149 0.120
PS phosphorus sulfide rPS 1.900 2.246 0.346
CP Carbon monophosphide rCP 1.562 1.673 0.111
NaLi lithium sodium rLiNa 2.889 3.007 0.118
Ar2 Argon dimer rArAr 3.758 4.551 0.793
P2H4 H2PPH2 rPP 2.219 2.342 0.123
H2S2 Disulfane rSS 2.056 2.252 0.195
SiH3Br bromosilane rSiBr 2.210 2.339 0.129
SiH3Cl chlorosilane rSiCl 2.051 2.188 0.137
SiCl2 Dichlorosilylene rSiCl 2.076 2.215 0.139
AlCl Aluminum monochloride rAlCl 2.130 2.260 0.130
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.591 0.182
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.661 0.122
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.706 0.110
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.263 0.233
SF5Cl sulfur chloropentafluoride rFS 1.576 1.693 0.117
SF2 sulfur difluoride rSF 1.587 1.688 0.100
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.394 0.354
BrCl Bromine monochloride rClBr 2.136 2.288 0.152
SiCl Clorosilylidyne rSiCl 2.061 2.237 0.176
NBr nitrogen monobromide rNBr 1.765 3.784 2.019
Li2 Lithium diatomic rLiLi 2.673 2.806 0.133
Be2 Beryllium diatomic rBeBe 2.460 6.931 4.471
PO Phosphorus monoxide rPO 1.476 1.670 0.194
AlO Aluminum monoxide rAlO 1.618 1.758 0.140
SiBr Silicon monobromide rSiBr 2.209 2.399 0.190
ClO Monochlorine monoxide rClO 1.596 5.720 4.124
SCl sulfur monochloride rSCl 1.975 2.694 0.719
CaCl calcium monochloride rClCa 2.437 2.557 0.121
BrO Bromine monoxide rOBr 1.718 6.258 4.540
PF phosphorus monofluoride rFP 1.593 1.700 0.107
PF+ phosphorus monofluoride cation rFP 1.500 1.607 0.107
SF Monosulfur monofluoride rSF 1.599 1.702 0.103
GaCl Gallium monochloride rClGa 2.202 2.343 0.141
PCl phosphorus chloride rPCl 2.018 2.238 0.220
BCl boron monochloride rBCl 1.719 1.840 0.121
AlP Aluminum monophosphide rAlP 2.260 2.398 0.138
SSO Disulfur monoxide rSS 1.884 2.049 0.165
SSO Disulfur monoxide rSO 1.456 1.559 0.103
OPCl Phosphorus oxychloride rPCl 2.059 2.258 0.200
S2 Sulfur diatomic rSS 1.889 2.017 0.128
AlN Aluminum nitride rNAl 1.786 1.892 0.105
K2 Potassium dimer rKK 3.905 4.195 0.290
Mg2 Magnesium diatomic rMgMg 3.891 7.000 3.109
ClOF3 Chlorine trifluoride oxide rOCl 1.405 9.691 8.286
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.834 0.121
Al2 Aluminum diatomic rAlAl 2.701 2.906 0.204
131 molecules.