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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 QCISD/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.644 2.184
Mg2 Magnesium diatomic rMgMg 3.891 5.353 1.463
VO Vanadium monoxide rVO 1.589 0.767 -0.822
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
Ne2 Neon dimer rNeNe 3.100 2.599 -0.501
Ar2 Argon dimer rArAr 3.758 4.215 0.457
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.088 -0.452
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.535 0.444
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.090 -0.432
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.527 0.414
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.090 -0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.002 -0.392
NH3NH3 Ammonia Dimer rCC 1.389 1.006 -0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
C3H3NO Oxazole rCH 1.075 1.397 0.321
C4H8O2 1,3-Dioxane rCH 1.095 1.408 0.313
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.516 0.291
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.520 -0.276
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
Al2 Aluminum diatomic rAlAl 2.701 2.962 0.261
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
CuH Copper monohydride rHCu 1.463 1.654 0.191
CuH Copper monohydride rHCu 1.463 1.654 0.191
K2 Potassium dimer rKK 3.905 4.096 0.191
B2 Boron diatomic rBB 1.590 1.407 -0.183
Si2 Silicon diatomic rSiSi 2.246 2.083 -0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.750 0.153
ClF3 Chlorine trifluoride rFCl 1.597 1.750 0.153
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CuCl Copper monochloride rCuCl 2.051 2.183 0.132
CH3CH2O Ethoxy radical rCC 1.521 1.393 -0.128
C5H8O Cyclopentanone rCH 1.095 1.218 0.123
CaH Calcium monohydride rHCa 2.003 2.124 0.121
CaH Calcium monohydride rHCa 2.003 2.124 0.121
N2O3 Dinitrogen trioxide rNN 1.864 1.761 -0.103
LiK Lithium Potassium rLiK 3.270 3.371 0.101
C3H3NO Oxazole rCN 1.395 1.295 -0.101
CaOH Calcium monohydroxide rOCa 1.976 2.075 0.099
C12H8 biphenylene rCC 1.524 1.426 -0.098
CO Carbon monoxide rCO 1.128 1.223 0.095
C12H8 biphenylene rCC 1.432 1.513 0.081
C2 Carbon diatomic rCC 1.243 1.322 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
CaF Calcium monofluoride rFCa 1.967 2.044 0.077
KCl Potassium Chloride rKCl 2.667 2.743 0.077
CHCCH2CH3 1-Butyne rCC 1.457 1.533 0.076
KH Potassium hydride rHK 2.243 2.316 0.074
SiP Silicon monophosphide rSiP 2.078 2.005 -0.072
S2Cl2 Disulfur dichloride rSS 1.931 1.999 0.068
AlN Aluminum nitride rNAl 1.786 1.719 -0.068
BN boron nitride rBN 1.325 1.259 -0.066
BN boron nitride rBN 1.325 1.259 -0.066
NaLi lithium sodium rLiNa 2.889 2.953 0.064
BrO Bromine monoxide rOBr 1.718 1.781 0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.527 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.521 -0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
HClO4 perchloric acid rOCl 1.404 1.458 0.054
NO3 Nitrogen trioxide rNO 1.238 1.292 0.054
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
HCF Fluoromethylene rCH 1.138 1.085 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
TiCl Titanium Monochloride rClTi 2.265 2.317 0.052
TiO Titanium monoxide rO=Ti 1.620 1.670 0.050
83 molecules.