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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 M06-2X/3-21G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.633 0.148
C2H6O2S Dimethyl sulfone rSO 1.431 1.584 0.153
CH2BrCl Methane, bromochloro- rCCl 1.755 1.861 0.106
CF2Cl2 difluorodichloromethane rCCl 1.744 1.844 0.100
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.131 0.105
C3H3NO Isoxazole rCH 1.075 1.436 0.361
C2H4S Thiirane rCS 1.815 1.916 0.101
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
C4H10O Methyl propyl ether rCH 1.099 1.447 0.348
CH3OCl methyl hypochlorite rOCl 1.674 1.799 0.125
CHFClBr fluorochlorobromomethane rCCl 1.745 1.864 0.119
CH2ClCCCl 1,3-dichloropropyne rCCl 1.779 1.888 0.109
CaO Calcium monoxide rOCa 1.822 2.103 0.281
CFCl chlorofluoromethylene rCCl 1.714 1.924 0.210
HCCl Chloromethylene rCCl 1.696 1.858 0.161
C2H2ClF 1-chloro-1-fluoroethylene rCCl 1.704 1.807 0.103
SO2F2 Sulfuryl fluoride rOS 1.405 1.537 0.132
SO2F2 Sulfuryl fluoride rFS 1.530 1.642 0.112
C4H6 1-Methylcyclopropene rCH 1.085 4.203 3.118
C4H6 1-Methylcyclopropene rCH 1.087 3.432 2.345
C4H6 1-Methylcyclopropene rCC 1.476 2.268 0.792
C4H6 1-Methylcyclopropene rCH 1.087 1.834 0.747
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 1.529 0.459
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
C4H6 1-Methylcyclopropene rCC 1.300 1.530 0.230
CH3SO2NH2 methanesulfonamide rCN 1.207 1.745 0.538
NHCl2 dichloroamine rNCl 1.760 1.865 0.105
CBr Carbon monobromide rCBr 1.821 1.955 0.134
SiH2Cl2 dichlorosilane rSiCl 2.033 2.151 0.118
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.253 0.215
CH2Cl chloromethyl radical rCCl 1.691 1.796 0.105
SO2 Sulfur dioxide rSO 1.432 1.557 0.125
SO3 Sulfur trioxide rSO 1.418 1.555 0.137
HClO4 perchloric acid rOCl 1.404 1.628 0.224
HClO4 perchloric acid rOCl 1.414 1.624 0.210
HClO4 perchloric acid rOCl 1.641 1.803 0.162
Br2 Bromine diatomic rBrBr 2.281 2.457 0.176
Cl2+ chlorine diatomic cation rClCl 1.892 2.122 0.230
Cl2 Chlorine diatomic rClCl 1.988 2.198 0.210
F2SO Thionyl Fluoride rOS 1.413 1.539 0.127
SF4 Sulfur tetrafluoride rSF 1.545 1.651 0.106
AsCl3 Arsenous trichloride rClAs 2.166 2.286 0.120
IBr Iodine monobromide rBrI 2.469 2.646 0.177
CaBr2 Calcium dibromide rCaBr 2.616 2.794 0.178
PBr3 Phosphorus tribromide rPBr 2.220 2.387 0.166
SiBr4 Silicon tetrabromide rSiBr 2.183 2.284 0.101
ClF3 Chlorine trifluoride rFCl 1.597 1.724 0.128
ICl Iodine monochloride rClI 2.321 2.492 0.171
He2+ helium diatomic cation rHeHe 1.081 1.205 0.124
GeCl Germanium monochloride rClGe 2.164 2.264 0.100
CaBr Calcium monobromide rCaBr 2.594 2.823 0.229
NCl3 nitrogen trichloride rNCl 1.754 1.873 0.119
SbCl3 Antimony Trichloride rSbCl 2.333 2.440 0.107
OClO Chlorine dioxide rClO 1.470 1.678 0.209
SCl2 Sulfur dichloride rSCl 2.013 2.221 0.208
NaK Sodium Potassium rNaK 3.589 3.461 -0.128
GaP Gallium monophosphide rPGa 2.450 2.301 -0.149
Ne2 Neon diatomic rNeNe 3.100 2.910 -0.190
Se2 Selenium diatomic rSeSe 2.166 2.297 0.131
As4 Arsenic tetramer rAsAs 2.435 2.587 0.152
NCl nitrogen monochloride rNCl 1.611 1.811 0.200
PS phosphorus sulfide rPS 1.900 2.007 0.107
ClOOCl Dichlorine dioxide rOCl 1.704 1.812 0.107
Ar2 Argon diatomic rArAr 3.758 3.328 -0.430
Ar2+ Argon diatomic cation rArAr 2.320 2.591 0.271
S3 Sulfur trimer rSS 1.917 2.091 0.174
H2S2 Disulfane rSS 2.056 2.262 0.206
SiH3Br bromosilane rSiBr 2.210 2.338 0.128
SiH3Cl chlorosilane rSiCl 2.051 2.175 0.124
HSiBr monobromosilylene rSiBr 2.237 2.383 0.146
AlCl Aluminum monochloride rAlCl 2.130 2.258 0.128
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.537 0.128
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.642 0.103
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.287 0.257
SO Sulfur monoxide rSO 1.481 1.599 0.118
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.358 0.318
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.140 -0.100
HSSSH trisulfane rHS 1.344 2.250 0.907
HSSSH trisulfane rSS 2.053 2.251 0.198
HSSSH trisulfane rSS 2.054 2.250 0.196
BrCl Bromine monochloride rClBr 2.136 2.325 0.189
HSiCl Chlorosilylene rSiCl 2.067 2.218 0.151
SiCl Clorosilylidyne rSiCl 2.061 2.212 0.150
NBr nitrogen monobromide rNBr 1.765 1.911 0.146
Be2 Beryllium diatomic rBeBe 2.460 2.913 0.453
CaH Calcium monohydride rCaH 2.003 2.161 0.158
SeCl2 Selenium Dichloride rClSe 2.157 2.314 0.157
IO Iodine monoxide rIO 1.868 2.014 0.146
SiBr Silicon monobromide rSiBr 2.209 2.370 0.161
SiBr+ Silicon monobromide cation rSiBr 2.095 2.226 0.130
ClO Monochlorine monoxide rClO 1.596 1.743 0.147
SCl sulfur monochloride rSCl 1.975 2.197 0.221
BrO Bromine monoxide rOBr 1.718 1.831 0.114
S4 Sulfur tetramer rSS 2.155 2.431 0.276
S4 Sulfur tetramer rSS 1.898 2.059 0.161
CaS Calcium sulfide rSCa 2.318 2.595 0.277
AlP Aluminum monophosphide rAlP 2.400 2.288 -0.112
SSO Disulfur monoxide rSS 1.884 2.078 0.194
SSO Disulfur monoxide rSO 1.456 1.583 0.127
OPCl Phosphorus oxychloride rPCl 2.059 2.278 0.219
AlBr Aluminum monobromide rAlBr 2.295 2.408 0.113
S2 Sulfur diatomic rSS 1.889 2.048 0.159
S2N2 Disulfur dinitride rNS 1.642 1.777 0.135
AlI Aluminum monoiodide rAlI 2.537 2.669 0.132
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.618 0.213
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.739 0.136
HOSH hydrogen thioperoxide rSO 1.662 1.765 0.104
SFCl Sulfur chloride fluoride rSCl 1.994 2.230 0.236
CaC Calcium monocarbide rCCa 2.302 2.466 0.165
111 molecules.