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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 CCSD(T)/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H8O2 1,3-Propanediol rOH 0.980 3.561 2.581
CH3CH2OH Ethanol rOH 0.971 3.340 2.369
CH3NHCH3 Dimethylamine rCH 1.084 3.367 2.283
HClO4 perchloric acid rHO 0.980 3.256 2.276
Be2 Beryllium diatomic rBeBe 2.460 4.434 1.974
H2SO4 Sulfuric acid rOH 0.970 2.858 1.888
HBO Boron hydride oxide rBO 1.200 2.391 1.191
H2ONH3 Water Ammonia Dimer rNH 2.983 2.021 -0.962
HO2 Hydroperoxy radical rOH 0.971 1.854 0.883
Mg2 Magnesium diatomic rMgMg 3.891 4.761 0.870
Mg2 Magnesium diatomic rMgMg 3.891 4.761 0.870
VO Vanadium monoxide rVO 1.589 0.762 -0.827
C3H8O2 1,3-Propanediol rCO 1.410 2.153 0.743
CH3CH2SH ethanethiol rCH 1.095 1.835 0.740
CH3CH2SH ethanethiol rCH 1.095 1.832 0.737
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
Ne2 Neon dimer rNeNe 3.100 2.595 -0.505
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.095 -0.445
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
Ar2 Argon dimer rArAr 3.758 4.195 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
Be2 Beryllium diatomic rBeBe 2.460 2.023 -0.437
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.098 -0.424
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.097 -0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.505 0.394
C3H8O2 1,3-Propanediol rCH 1.140 1.523 0.383
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
HO2 Hydroperoxy radical rOO 1.331 0.985 -0.345
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.419 0.332
C3H3NO Oxazole rCH 1.075 1.402 0.327
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
CH3CH2SH ethanethiol rCC 1.528 1.835 0.307
CH3CH2SH ethanethiol rCC 1.528 1.832 0.304
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.522 0.297
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
HClO4 perchloric acid rOCl 1.414 1.698 0.284
Al2 Aluminum diatomic rAlAl 2.701 2.964 0.263
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2 Aluminum diatomic rAlAl 2.701 2.492 -0.209
Al2 Aluminum diatomic rAlAl 2.701 2.492 -0.209
K2 Potassium dimer rKK 3.905 4.111 0.206
HClO4 perchloric acid rOCl 1.641 1.454 -0.187
PF3 Phosphorus trifluoride rFP 1.561 1.390 -0.171
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.169
ClF3 Chlorine trifluoride rFCl 1.597 1.766 0.169
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
CaH Calcium monohydride rHCa 2.003 2.154 0.152
CaH Calcium monohydride rHCa 2.003 2.154 0.152
Si2 Silicon diatomic rSiSi 2.246 2.094 -0.152
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
C5H8O Cyclopentanone rCH 1.095 1.221 0.126
ONNO NO dimer rNN 2.236 2.356 0.120
HCO Formyl radical rCH 1.080 1.193 0.113
HCO Formyl radical rCH 1.080 1.193 0.113
KH Potassium hydride rHK 2.243 2.347 0.105
CaOH Calcium monohydroxide rOCa 1.976 2.076 0.100
LiK Lithium Potassium rLiK 3.270 3.370 0.100
CO Carbon monoxide rCO 1.128 1.224 0.096
C3H3NO Oxazole rCN 1.395 1.301 -0.095
AlN Aluminum nitride rNAl 1.786 1.696 -0.090
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
C2 Carbon diatomic rCC 1.243 1.326 0.084
C2 Carbon diatomic rCC 1.243 1.326 0.084
He2+ helium dimer cation rHeHe 1.081 1.163 0.083
CuO Copper Monoxide rCuO 1.724 1.644 -0.080
CHCCH2CH3 1-Butyne rCC 1.457 1.537 0.080
CaF Calcium monofluoride rFCa 1.967 2.043 0.076
KCl Potassium Chloride rKCl 2.667 2.743 0.076
ClFO3 Perchloryl fluoride rFCl 1.598 1.671 0.073
HCO Formyl radical rCO 1.198 1.128 -0.070
HCO Formyl radical rCO 1.198 1.128 -0.070
ClF3 Chlorine trifluoride rFCl 1.697 1.766 0.069
ClF3 Chlorine trifluoride rFCl 1.697 1.766 0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
LiO lithium oxide rLiO 1.688 1.619 -0.069
BC boron monocarbide rBC 1.491 1.422 -0.069
ClOOCl Dichlorine dioxide rOCl 1.704 1.773 0.068
Si2 Silicon diatomic rSiSi 2.246 2.180 -0.066
BrO Bromine monoxide rOBr 1.718 1.782 0.064
NaLi lithium sodium rLiNa 2.889 2.953 0.064
S2Cl2 Disulfur dichloride rSS 1.931 1.995 0.064
CH3OCl methyl hypochlorite rOCl 1.674 1.737 0.063
CuF Copper monofluoride rCuF 1.745 1.683 -0.062
OClO Chlorine dioxide rClO 1.470 1.531 0.061
OClO Chlorine dioxide rClO 1.470 1.531 0.061
HClO4 perchloric acid rOCl 1.404 1.465 0.061
HClO4 perchloric acid rOCl 1.404 1.465 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Se2 Selenium diatomic rSeSe 2.166 2.227 0.061
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
FO2 Dioxygen monofluoride rFO 1.649 1.589 -0.060
B2 Boron diatomic rBB 1.590 1.530 -0.060
BHCl2 Borane, dichloro- rBH 1.130 1.189 0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
LiH Lithium Hydride rLiH 1.595 1.654 0.059
LiH Lithium Hydride rLiH 1.595 1.654 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
SO Sulfur monoxide rSO 1.481 1.540 0.059
HClO4 perchloric acid rOCl 1.641 1.698 0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
SeO Selenium monoxide rSeO 1.639 1.694 0.055
BrF5 bromine pentafluoride rFBr 1.689 1.743 0.054
S2 Sulfur diatomic rSS 1.889 1.943 0.054
ClFO3 Perchloryl fluoride rClO 1.400 1.453 0.053
Br2 Bromine diatomic rBrBr 2.281 2.334 0.053
ClS2 Sulfur chloride rSCl 2.071 2.124 0.053
SO2F2 Sulfuryl fluoride rFS 1.530 1.583 0.053
BrCl Bromine monochloride rClBr 2.136 2.189 0.053
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
ClF3 Chlorine trifluoride rFCl 1.597 1.649 0.052
HN3 hydrogen azide rNH 0.975 1.027 0.052
NaH sodium hydride rNaH 1.887 1.938 0.052
NaH sodium hydride rNaH 1.887 1.938 0.052
TiCl Titanium Monochloride rClTi 2.265 2.316 0.051
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.051
SOCl2 thionyl chloride rSCl 2.076 2.126 0.050
131 molecules.