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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
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH2BrCl Methane, bromochloro- rCCl 1.755 1.861 0.106
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.131 0.105
CH3OCl methyl hypochlorite rOCl 1.674 1.799 0.125
CHFClBr fluorochlorobromomethane rCCl 1.745 1.864 0.119
CFCl chlorofluoromethylene rCCl 1.714 1.924 0.210
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
CH3SO2NH2 methanesulfonamide rCN 1.207 1.745 0.538
CBr Carbon monobromide rCBr 1.821 1.955 0.134
SiH2Cl2 dichlorosilane rSiCl 2.033 2.151 0.118
SO2 Sulfur dioxide rSO 1.432 1.557 0.125
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
Cl2 Chlorine diatomic rClCl 1.988 2.198 0.210
F2SO Thionyl Fluoride rOS 1.413 1.539 0.127
AsCl3 Arsenous trichloride rClAs 2.166 2.286 0.120
IBr Iodine monobromide rBrI 2.469 2.646 0.177
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 dimer 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
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 dimer rNeNe 3.100 2.910 -0.190
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 dimer rArAr 3.758 3.328 -0.430
H2S2 Disulfane rSS 2.056 2.262 0.206
SiH3Br bromosilane rSiBr 2.210 2.338 0.128
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 1.600 0.119
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.358 0.318
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.140 -0.100
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
SiBr Silicon monobromide rSiBr 2.209 2.370 0.161
SCl sulfur monochloride rSCl 1.975 2.197 0.221
BrO Bromine monoxide rOBr 1.718 1.833 0.115
CaS Calcium sulfide rSCa 2.318 2.595 0.277
OPCl Phosphorus oxychloride rPCl 2.059 2.278 0.219
S2N2 Disulfur dinitride rNS 1.642 1.777 0.135
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.618 0.213
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.739 0.136
CaC Calcium monocarbide rCCa 2.302 2.466 0.165
58 molecules.