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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/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.769 -0.820
CH3CH2SH ethanethiol rCH 1.095 1.886 0.791
C3H6O 2-Propen-1-ol rOH 0.960 1.496 0.536
Ne2 Neon dimer rNeNe 3.100 2.636 -0.464
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.089 -0.451
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.539 0.448
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.496 0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
CH3CH2SH ethanethiol rCC 1.528 1.886 0.358
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.436 0.349
Be2 Beryllium diatomic rBeBe 2.460 2.801 0.341
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.378 0.338
C3H3NO Oxazole rCH 1.075 1.412 0.337
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
C4H8O2 Ethyl acetate rCO 1.203 1.497 0.294
HClO4 perchloric acid rOCl 1.404 1.678 0.274
HClO4 perchloric acid rOCl 1.414 1.670 0.256
Ar2 Argon dimer rArAr 3.758 4.007 0.249
ClF3 Chlorine trifluoride rFCl 1.597 1.836 0.239
ClF3 Chlorine trifluoride rFCl 1.597 1.836 0.239
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.236 0.206
HClO4 perchloric acid rOCl 1.641 1.840 0.199
NaK Sodium Potassium rNaK 3.589 3.391 -0.198
SCl sulfur monochloride rSCl 1.975 2.163 0.187
SCl sulfur monochloride rSCl 1.975 2.162 0.187
Cl2 Chlorine diatomic rClCl 1.988 2.169 0.181
SCl2 Sulfur dichloride rSCl 2.014 2.192 0.178
SO2F2 Sulfuryl fluoride rFS 1.530 1.703 0.173
SO2F2 Sulfuryl fluoride rOS 1.405 1.575 0.170
CaH Calcium monohydride rHCa 2.003 2.163 0.161
SO2 Sulfur dioxide rSO 1.432 1.584 0.152
F2SO Thionyl Fluoride rOS 1.413 1.562 0.149
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.147
AlCl Aluminum monochloride rAlCl 2.130 2.277 0.147
F2SO Thionyl Fluoride rFS 1.585 1.727 0.141
ClF3 Chlorine trifluoride rFCl 1.697 1.836 0.139
ClF3 Chlorine trifluoride rFCl 1.697 1.836 0.139
SF5Cl sulfur chloropentafluoride rFS 1.576 1.713 0.137
CH3OCl methyl hypochlorite rOCl 1.674 1.809 0.135
C5H8O Cyclopentanone rCH 1.095 1.229 0.134
BrO Bromine monoxide rOBr 1.718 1.850 0.132
SO Sulfur monoxide rSO 1.481 1.612 0.131
SO Sulfur monoxide rSO 1.481 1.612 0.131
SiH2Cl2 dichlorosilane rSiCl 2.033 2.161 0.128
ClF3 Chlorine trifluoride rFCl 1.697 1.823 0.126
ClF3 Chlorine trifluoride rFCl 1.697 1.823 0.126
Na2 Sodium diatomic rNaNa 3.079 2.953 -0.126
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.149 0.123
GeCl Germanium monochloride rClGe 2.164 2.286 0.122
SF Monosulfur monofluoride rSF 1.599 1.716 0.117
PBr3 Phosphorus tribromide rPBr 2.220 2.334 0.114
SO Sulfur monoxide rOS 1.500 1.612 0.112
SO Sulfur monoxide rOS 1.500 1.612 0.112
SiF3 Silicon trifluoride radical rFSi 1.565 1.671 0.106
AsCl3 Arsenous trichloride rClAs 2.166 2.272 0.106
PS phosphorus sulfide rPS 1.900 2.005 0.105
As4 Arsenic tetramer rAsAs 2.435 2.540 0.105
CH3CH2O Ethoxy radical rCC 1.521 1.418 -0.103
SiF2 Silicon difluoride rFSi 1.590 1.691 0.101
K2 Potassium dimer rKK 3.905 3.804 -0.101
CO Carbon monoxide rCO 1.128 1.229 0.100
PO Phosphorus monoxide rPO 1.476 1.574 0.098
C12H8 biphenylene rCC 1.524 1.427 -0.097
GaCl Gallium monochloride rClGa 2.202 2.297 0.095
C3H3NO Oxazole rCN 1.395 1.303 -0.092
NS Mononitrogen monosulfide rNS 1.497 1.588 0.091
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.154 -0.086
C12H8 biphenylene rCC 1.432 1.516 0.084
GeCl2 Germanium dichloride rClGe 2.186 2.269 0.083
C2 Carbon diatomic rCC 1.243 1.324 0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
B2 Boron diatomic rBB 1.590 1.665 0.075
Mg2 Magnesium diatomic rMgMg 3.891 3.816 -0.074
HOBr Hypobromous acid rBrO 1.834 1.907 0.073
SiP Silicon monophosphide rSiP 2.078 2.150 0.072
BeCl2 Beryllium chloride rBeCl 1.750 1.822 0.072
LiCl lithium chloride rLiCl 2.021 2.092 0.071
AlC Aluminum carbide rCAl 1.955 2.024 0.069
HCCCl Chloroacetylene rCCl 1.637 1.705 0.068
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.857 0.067
CH3CH2SH ethanethiol rCS 1.820 1.886 0.066
P2 Phosphorus diatomic rPP 1.893 1.957 0.064
LiS Lithium monosulfide rLiS 2.150 2.214 0.064
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.827 0.062
CH3OCl methyl hypochlorite rCO 1.389 1.451 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
BBr Boron monobromide rBBr 1.888 1.947 0.059
Li2 Lithium diatomic rLiLi 2.673 2.729 0.056
BF Boron monofluoride rBF 1.267 1.322 0.055
AsF Arsenic monofluoride rFAs 1.736 1.789 0.053
FCO Carbonyl fluoride rCF 1.326 1.378 0.052
BN boron nitride rBN 1.325 1.273 -0.052
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
105 molecules.